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

C28H21N5O3S — CID 155547306

IUPAC5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H21N5O3S/c1-18-12-14-22(15-13-18)31-28(35)32(19(2)30-31)33-24(17-37-27(33)29-21-9-4-3-5-10-21)23-16-20-8-6-7-11-25(20)36-26(23)34/h3-17H,1-2H3/b29-27-
InChIKeyBLDALFKKQFHDKY-OHYPFYFLSA-N
MW507.58 g/mol
LogP4.83
Rot. Bonds4

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

5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one (PubChem CID 155547306) has the molecular formula C28H21N5O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
PubChem CID155547306
Molecular FormulaC28H21N5O3S
Molecular Weight507.58 g/mol
Exact Mass507.14
IUPAC Name5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H21N5O3S/c1-18-12-14-22(15-13-18)31-28(35)32(19(2)30-31)33-24(17-37-27(33)29-21-9-4-3-5-10-21)23-16-20-8-6-7-11-25(20)36-26(23)34/h3-17H,1-2H3/b29-27-
InChIKeyBLDALFKKQFHDKY-OHYPFYFLSA-N
XLogP4.83
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.83
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-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one (CID 155547306) is 5-methyl-2-(4-methylphenyl)-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 5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one is Cc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
The InChIKey is BLDALFKKQFHDKY-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H21N5O3S/c1-18-12-14-22(15-13-18)31-28(35)32(19(2)30-31)33-24(17-37-27(33)29-21-9-4-3-5-10-21)23-16-20-8-6-7-11-25(20)36-26(23)34/h3-17H,1-2H3/b29-27-.
What are the key properties of 5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?
5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one has a molecular weight of 507.58 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155547306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).