5-(4-NITROPHENYL)-N-PHENYL-2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UZZUBSRQNGQULP-JCMHNJIXSA-N
Smiles CC1=C(C(N2C(=N1)S\C(=C/c3ccc(Cl)cc3)\C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccccc5
InChI
InChI=1S/C27H19ClN4O4S/c1-16-23(25(33)30-20-5-3-2-4-6-20)24(18-9-13-21(14-10-18)32(35)36)31-26(34)22(37-27(31)29-16)15-17-7-11-19(28)12-8-17/h2-15,24H,1H3,(H,30,33)/b22-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H19ClN4O4S
Molecular Weight 530.98
AlogP 5.59
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 132.88
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2283298
PubChem 76323678
CONTENTS