2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid

C14H11N3O6S2 — CID 131708840

IUPAC2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN1C(C(=O)Nc2ncc(C(=O)O)s2)=C(O)[13c]2[13cH][13cH][13cH][13cH][13c]2S1(=O)=O
InChIInChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)/i2+1,3+1,4+1,5+1,7+1,9+1
InChIKeyMTQQFYLGAZXHTB-ONDMVXOVSA-N
MW387.35 g/mol
LogP1.34
Rot. Bonds3

About 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid

2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 131708840) has the molecular formula C14H11N3O6S2 and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID131708840
Molecular FormulaC14H11N3O6S2
Molecular Weight387.35 g/mol
Exact Mass387.03
IUPAC Name2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN1C(C(=O)Nc2ncc(C(=O)O)s2)=C(O)[13c]2[13cH][13cH][13cH][13cH][13c]2S1(=O)=O
InChIInChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)/i2+1,3+1,4+1,5+1,7+1,9+1
InChIKeyMTQQFYLGAZXHTB-ONDMVXOVSA-N
XLogP1.34
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid (CID 131708840) is 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid is CN1C(C(=O)Nc2ncc(C(=O)O)s2)=C(O)[13c]2[13cH][13cH][13cH][13cH][13c]2S1(=O)=O.
What is the InChIKey of 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MTQQFYLGAZXHTB-ONDMVXOVSA-N. The full InChI is InChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)/i2+1,3+1,4+1,5+1,7+1,9+1.
What are the key properties of 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid?
2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 387.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 131708840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).