6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide

C22H21N3O5S — CID 21176519

IUPAC6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(NC2=S(C)C=C(NC(=O)c3cc4cc(OC)ccc4oc3=O)N2)cc1
InChIInChI=1S/C22H21N3O5S/c1-28-15-6-4-14(5-7-15)23-22-25-19(12-31(22)3)24-20(26)17-11-13-10-16(29-2)8-9-18(13)30-21(17)27/h4-12,23,25H,1-3H3,(H,24,26)
InChIKeyNGASXLDUTMDVCF-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.04
Rot. Bonds5

About 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide

6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide (PubChem CID 21176519) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide
PubChem CID21176519
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(NC2=S(C)C=C(NC(=O)c3cc4cc(OC)ccc4oc3=O)N2)cc1
InChIInChI=1S/C22H21N3O5S/c1-28-15-6-4-14(5-7-15)23-22-25-19(12-31(22)3)24-20(26)17-11-13-10-16(29-2)8-9-18(13)30-21(17)27/h4-12,23,25H,1-3H3,(H,24,26)
InChIKeyNGASXLDUTMDVCF-UHFFFAOYSA-N
XLogP3.04
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide (CID 21176519) is 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide is COc1ccc(NC2=S(C)C=C(NC(=O)c3cc4cc(OC)ccc4oc3=O)N2)cc1.
What is the InChIKey of 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide?
The InChIKey is NGASXLDUTMDVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-28-15-6-4-14(5-7-15)23-22-25-19(12-31(22)3)24-20(26)17-11-13-10-16(29-2)8-9-18(13)30-21(17)27/h4-12,23,25H,1-3H3,(H,24,26).
What are the key properties of 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide?
6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[2-(4-methoxyanilino)-1-methyl-3H-1,3-thiazol-4-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 21176519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).