4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid

C17H13NO6S — CID 67764766

IUPAC4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
SMILESCN1C(=C(O)c2ccc(C(=O)O)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13NO6S/c1-18-14(15(19)10-6-8-11(9-7-10)17(21)22)16(20)12-4-2-3-5-13(12)25(18,23)24/h2-9,19H,1H3,(H,21,22)
InChIKeyJMLNFFCNRTXAIP-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.13
Rot. Bonds2

About 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid

4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid (PubChem CID 67764766) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
PubChem CID67764766
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
SMILESCN1C(=C(O)c2ccc(C(=O)O)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13NO6S/c1-18-14(15(19)10-6-8-11(9-7-10)17(21)22)16(20)12-4-2-3-5-13(12)25(18,23)24/h2-9,19H,1H3,(H,21,22)
InChIKeyJMLNFFCNRTXAIP-UHFFFAOYSA-N
XLogP2.13
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid (CID 67764766) is 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid is CN1C(=C(O)c2ccc(C(=O)O)cc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid?
The InChIKey is JMLNFFCNRTXAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-18-14(15(19)10-6-8-11(9-7-10)17(21)22)16(20)12-4-2-3-5-13(12)25(18,23)24/h2-9,19H,1H3,(H,21,22).
What are the key properties of 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid?
4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid has a molecular weight of 359.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid is sourced from PubChem (CID 67764766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).