4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide

C18H17N3O6S2 — CID 89231808

IUPAC4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cnc(NC(=O)C2=C(O)c3cc(C(=O)CCC=O)ccc3S(=O)(=O)N2C)s1
InChIInChI=1S/C18H17N3O6S2/c1-10-9-19-18(28-10)20-17(25)15-16(24)12-8-11(13(23)4-3-7-22)5-6-14(12)29(26,27)21(15)2/h5-9,24H,3-4H2,1-2H3,(H,19,20,25)
InChIKeyXZKUVZLRWHZDOE-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.11
Rot. Bonds6

About 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 89231808) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide
PubChem CID89231808
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cnc(NC(=O)C2=C(O)c3cc(C(=O)CCC=O)ccc3S(=O)(=O)N2C)s1
InChIInChI=1S/C18H17N3O6S2/c1-10-9-19-18(28-10)20-17(25)15-16(24)12-8-11(13(23)4-3-7-22)5-6-14(12)29(26,27)21(15)2/h5-9,24H,3-4H2,1-2H3,(H,19,20,25)
InChIKeyXZKUVZLRWHZDOE-UHFFFAOYSA-N
XLogP2.11
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide (CID 89231808) is 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide is Cc1cnc(NC(=O)C2=C(O)c3cc(C(=O)CCC=O)ccc3S(=O)(=O)N2C)s1.
What is the InChIKey of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is XZKUVZLRWHZDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-10-9-19-18(28-10)20-17(25)15-16(24)12-8-11(13(23)4-3-7-22)5-6-14(12)29(26,27)21(15)2/h5-9,24H,3-4H2,1-2H3,(H,19,20,25).
What are the key properties of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 89231808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).