7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide

C15H12N2O4S2 — CID 699987

IUPAC7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
InChIInChI=1S/C15H12N2O4S2/c1-20-9-4-3-8-7-10(13(18)17-15-16-5-6-22-15)23-14(19)11(8)12(9)21-2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyGMSPEPQBWHELJH-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.99
Rot. Bonds4

About 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide

7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide (PubChem CID 699987) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide
PubChem CID699987
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
InChIInChI=1S/C15H12N2O4S2/c1-20-9-4-3-8-7-10(13(18)17-15-16-5-6-22-15)23-14(19)11(8)12(9)21-2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyGMSPEPQBWHELJH-UHFFFAOYSA-N
XLogP2.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide (CID 699987) is 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide is COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC.
What is the InChIKey of 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
The InChIKey is GMSPEPQBWHELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-20-9-4-3-8-7-10(13(18)17-15-16-5-6-22-15)23-14(19)11(8)12(9)21-2/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-oxo-N-(1,3-thiazol-2-yl)isothiochromene-3-carboxamide is sourced from PubChem (CID 699987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).