5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid

C13H13N3O2S — CID 130438596

IUPAC5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESC/C=C\C(=C/C)Nc1cc2nnsc2cc1C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-3-5-8(4-2)14-10-7-11-12(19-16-15-11)6-9(10)13(17)18/h3-7,14H,1-2H3,(H,17,18)/b5-3-,8-4+
InChIKeyLLLBHBUHWRDQCI-VOGDQUTBSA-N
MW275.33 g/mol
LogP3.28
Rot. Bonds4

About 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid

5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid (PubChem CID 130438596) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid
PubChem CID130438596
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESC/C=C\C(=C/C)Nc1cc2nnsc2cc1C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-3-5-8(4-2)14-10-7-11-12(19-16-15-11)6-9(10)13(17)18/h3-7,14H,1-2H3,(H,17,18)/b5-3-,8-4+
InChIKeyLLLBHBUHWRDQCI-VOGDQUTBSA-N
XLogP3.28
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid
CID 118541459
2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid
CID 65205703
5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206662
2-fluoro-5-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54926713
4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54933005
N-propan-2-yl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092686
5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid
CID 60748340
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183
methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate
CID 26817794
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 62865574
1-(1,2,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)urea
CID 46261971
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799

Frequently Asked Questions

What is the IUPAC name of 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid?
The IUPAC name of 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid (CID 130438596) is 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid.
What is the SMILES notation for 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid?
The canonical SMILES for 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid is C/C=C\C(=C/C)Nc1cc2nnsc2cc1C(=O)O.
What is the InChIKey of 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid?
The InChIKey is LLLBHBUHWRDQCI-VOGDQUTBSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-3-5-8(4-2)14-10-7-11-12(19-16-15-11)6-9(10)13(17)18/h3-7,14H,1-2H3,(H,17,18)/b5-3-,8-4+.
What are the key properties of 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid?
5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid is sourced from PubChem (CID 130438596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).