4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one

C27H18ClN5O3S — CID 155512329

IUPAC4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClN5O3S/c1-17-30-31(21-8-3-2-4-9-21)27(35)32(17)33-23(16-37-26(33)29-20-13-11-19(28)12-14-20)22-15-18-7-5-6-10-24(18)36-25(22)34/h2-16H,1H3/b29-26-
InChIKeyWCSJLFVCZGEKFZ-WCTVFOPTSA-N
MW527.99 g/mol
LogP5.18
Rot. Bonds4

About 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one

4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one (PubChem CID 155512329) has the molecular formula C27H18ClN5O3S and a molecular weight of 527.99 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one
PubChem CID155512329
Molecular FormulaC27H18ClN5O3S
Molecular Weight527.99 g/mol
Exact Mass527.08
IUPAC Name4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClN5O3S/c1-17-30-31(21-8-3-2-4-9-21)27(35)32(17)33-23(16-37-26(33)29-20-13-11-19(28)12-14-20)22-15-18-7-5-6-10-24(18)36-25(22)34/h2-16H,1H3/b29-26-
InChIKeyWCSJLFVCZGEKFZ-WCTVFOPTSA-N
XLogP5.18
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one (CID 155512329) is 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one is Cc1nn(-c2ccccc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one?
The InChIKey is WCSJLFVCZGEKFZ-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H18ClN5O3S/c1-17-30-31(21-8-3-2-4-9-21)27(35)32(17)33-23(16-37-26(33)29-20-13-11-19(28)12-14-20)22-15-18-7-5-6-10-24(18)36-25(22)34/h2-16H,1H3/b29-26-.
What are the key properties of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one?
4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one has a molecular weight of 527.99 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 155512329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).