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

C28H21N5O4S — CID 155542252

IUPAC2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H21N5O4S/c1-18-30-31(21-12-14-22(36-2)15-13-21)28(35)32(18)33-24(17-38-27(33)29-20-9-4-3-5-10-20)23-16-19-8-6-7-11-25(19)37-26(23)34/h3-17H,1-2H3/b29-27-
InChIKeyHDLGRLNUKHYERH-OHYPFYFLSA-N
MW523.57 g/mol
LogP4.53
Rot. Bonds5

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

2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one (PubChem CID 155542252) has the molecular formula C28H21N5O4S and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
PubChem CID155542252
Molecular FormulaC28H21N5O4S
Molecular Weight523.57 g/mol
Exact Mass523.13
IUPAC Name2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H21N5O4S/c1-18-30-31(21-12-14-22(36-2)15-13-21)28(35)32(18)33-24(17-38-27(33)29-20-9-4-3-5-10-20)23-16-19-8-6-7-11-25(19)37-26(23)34/h3-17H,1-2H3/b29-27-
InChIKeyHDLGRLNUKHYERH-OHYPFYFLSA-N
XLogP4.53
TPSA96.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one (CID 155542252) is 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccccc3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
The InChIKey is HDLGRLNUKHYERH-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H21N5O4S/c1-18-30-31(21-12-14-22(36-2)15-13-21)28(35)32(18)33-24(17-38-27(33)29-20-9-4-3-5-10-20)23-16-19-8-6-7-11-25(19)37-26(23)34/h3-17H,1-2H3/b29-27-.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one has a molecular weight of 523.57 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155542252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).