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

C28H21N5O4S — CID 155525869

IUPAC4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one
SMILESCOc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2-n2c(C)nn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H21N5O4S/c1-18-30-31(21-9-4-3-5-10-21)28(35)32(18)33-24(23-16-19-8-6-7-11-25(19)37-26(23)34)17-38-27(33)29-20-12-14-22(36-2)15-13-20/h3-17H,1-2H3/b29-27-
InChIKeyWERBCMBHNGCQOV-OHYPFYFLSA-N
MW523.57 g/mol
LogP4.53
Rot. Bonds5

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

4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one (PubChem CID 155525869) has the molecular formula C28H21N5O4S and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)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-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one
PubChem CID155525869
Molecular FormulaC28H21N5O4S
Molecular Weight523.57 g/mol
Exact Mass523.13
IUPAC Name4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one
SMILESCOc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2-n2c(C)nn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H21N5O4S/c1-18-30-31(21-9-4-3-5-10-21)28(35)32(18)33-24(23-16-19-8-6-7-11-25(19)37-26(23)34)17-38-27(33)29-20-12-14-22(36-2)15-13-20/h3-17H,1-2H3/b29-27-
InChIKeyWERBCMBHNGCQOV-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 4-[2-(4-methoxyphenyl)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-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one (CID 155525869) is 4-[2-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one is COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2-n2c(C)nn(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one?
The InChIKey is WERBCMBHNGCQOV-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H21N5O4S/c1-18-30-31(21-9-4-3-5-10-21)28(35)32(18)33-24(23-16-19-8-6-7-11-25(19)37-26(23)34)17-38-27(33)29-20-12-14-22(36-2)15-13-20/h3-17H,1-2H3/b29-27-.
What are the key properties of 4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazol-3-one?
4-[2-(4-methoxyphenyl)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 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 4-[2-(4-methoxyphenyl)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 155525869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).