4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C20H16N2O7S — CID 154507393

IUPAC4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cccc2c(O)c(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(=O)oc12
InChIInChI=1S/C20H16N2O7S/c1-10-6-5-8-12-16(23)14(20(26)29-18(10)12)21-19(25)15-17(24)11-7-3-4-9-13(11)30(27,28)22(15)2/h3-9,23-24H,1-2H3,(H,21,25)
InChIKeyMDCOHKKNTIWIGT-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.31
Rot. Bonds2

About 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 154507393) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID154507393
Molecular FormulaC20H16N2O7S
Molecular Weight428.42 g/mol
Exact Mass428.07
IUPAC Name4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cccc2c(O)c(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(=O)oc12
InChIInChI=1S/C20H16N2O7S/c1-10-6-5-8-12-16(23)14(20(26)29-18(10)12)21-19(25)15-17(24)11-7-3-4-9-13(11)30(27,28)22(15)2/h3-9,23-24H,1-2H3,(H,21,25)
InChIKeyMDCOHKKNTIWIGT-UHFFFAOYSA-N
XLogP2.31
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154507392
4-hydroxy-2-methyl-N-(4-methyl-2-oxochromen-7-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154337756
N-(furan-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154119807
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54679479
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54715406
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
N-(4-deuterio-5-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 89059949
2-(2-hydroxyphenyl)-8-methylchromen-4-one
CID 90123995
hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)
CID 139196156
N-[5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 59330713
2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
CID 131708840

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 154507393) is 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is Cc1cccc2c(O)c(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(=O)oc12.
What is the InChIKey of 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is MDCOHKKNTIWIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7S/c1-10-6-5-8-12-16(23)14(20(26)29-18(10)12)21-19(25)15-17(24)11-7-3-4-9-13(11)30(27,28)22(15)2/h3-9,23-24H,1-2H3,(H,21,25).
What are the key properties of 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 154507393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).