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

C27H19N5O3S — CID 155518325

IUPAC5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccccc1
InChIInChI=1S/C27H19N5O3S/c1-18-29-30(21-13-6-3-7-14-21)27(34)31(18)32-23(17-36-26(32)28-20-11-4-2-5-12-20)22-16-19-10-8-9-15-24(19)35-25(22)33/h2-17H,1H3/b28-26-
InChIKeyCWJXOATWGKXROT-SGEDCAFJSA-N
MW493.55 g/mol
LogP4.52
Rot. Bonds4

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

5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one (PubChem CID 155518325) has the molecular formula C27H19N5O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one
PubChem CID155518325
Molecular FormulaC27H19N5O3S
Molecular Weight493.55 g/mol
Exact Mass493.12
IUPAC Name5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccccc1
InChIInChI=1S/C27H19N5O3S/c1-18-29-30(21-13-6-3-7-14-21)27(34)31(18)32-23(17-36-26(32)28-20-11-4-2-5-12-20)22-16-19-10-8-9-15-24(19)35-25(22)33/h2-17H,1H3/b28-26-
InChIKeyCWJXOATWGKXROT-SGEDCAFJSA-N
XLogP4.52
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.52
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 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one (CID 155518325) is 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one is Cc1nn(-c2ccccc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccccc1.
What is the InChIKey of 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one?
The InChIKey is CWJXOATWGKXROT-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H19N5O3S/c1-18-29-30(21-13-6-3-7-14-21)27(34)31(18)32-23(17-36-26(32)28-20-11-4-2-5-12-20)22-16-19-10-8-9-15-24(19)35-25(22)33/h2-17H,1H3/b28-26-.
What are the key properties of 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one?
5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one has a molecular weight of 493.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-2-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 155518325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).