7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide

C21H16N2O4S2 — CID 39836186

IUPAC7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3nc(-c4ccccc4)cs3)sc(=O)c2c1OC
InChIInChI=1S/C21H16N2O4S2/c1-26-15-9-8-13-10-16(29-20(25)17(13)18(15)27-2)19(24)23-21-22-14(11-28-21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,22,23,24)
InChIKeyNIMDAALEQXDANU-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.65
Rot. Bonds5

About 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide

7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide (PubChem CID 39836186) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide
PubChem CID39836186
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3nc(-c4ccccc4)cs3)sc(=O)c2c1OC
InChIInChI=1S/C21H16N2O4S2/c1-26-15-9-8-13-10-16(29-20(25)17(13)18(15)27-2)19(24)23-21-22-14(11-28-21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,22,23,24)
InChIKeyNIMDAALEQXDANU-UHFFFAOYSA-N
XLogP4.65
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.65
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-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide (CID 39836186) is 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide is COc1ccc2cc(C(=O)Nc3nc(-c4ccccc4)cs3)sc(=O)c2c1OC.
What is the InChIKey of 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
The InChIKey is NIMDAALEQXDANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-26-15-9-8-13-10-16(29-20(25)17(13)18(15)27-2)19(24)23-21-22-14(11-28-21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,22,23,24).
What are the key properties of 7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide?
7,8-dimethoxy-1-oxo-N-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.65, 5 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-(4-phenyl-1,3-thiazol-2-yl)isothiochromene-3-carboxamide is sourced from PubChem (CID 39836186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).