N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide

C21H14N4O4S — CID 108728996

IUPACN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)c4cc5ccccc5oc4=O)nn23)cc1
InChIInChI=1S/C21H14N4O4S/c1-28-14-8-6-12(7-9-14)16-11-30-21-23-20(24-25(16)21)22-18(26)15-10-13-4-2-3-5-17(13)29-19(15)27/h2-11H,1H3,(H,22,24,26)
InChIKeyLYPNCPOFOJHKAR-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.83
Rot. Bonds4

About N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide

N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 108728996) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID108728996
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC NameN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)c4cc5ccccc5oc4=O)nn23)cc1
InChIInChI=1S/C21H14N4O4S/c1-28-14-8-6-12(7-9-14)16-11-30-21-23-20(24-25(16)21)22-18(26)15-10-13-4-2-3-5-17(13)29-19(15)27/h2-11H,1H3,(H,22,24,26)
InChIKeyLYPNCPOFOJHKAR-UHFFFAOYSA-N
XLogP3.83
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752831
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-oxochromene-3-carboxamide
CID 108727609
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methyl-3-nitrobenzamide
CID 108729127
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzoxazole-5-carboxamide
CID 108811644
7-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1H-indole-2-carboxamide
CID 108729131
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752948
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 108729006
4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108729137
4-(dimethylamino)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108729046
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108811523

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide (CID 108728996) is N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide is COc1ccc(-c2csc3nc(NC(=O)c4cc5ccccc5oc4=O)nn23)cc1.
What is the InChIKey of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is LYPNCPOFOJHKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S/c1-28-14-8-6-12(7-9-14)16-11-30-21-23-20(24-25(16)21)22-18(26)15-10-13-4-2-3-5-17(13)29-19(15)27/h2-11H,1H3,(H,22,24,26).
What are the key properties of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide?
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 108728996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).