2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid

C14H15N3O4S — CID 89222350

IUPAC2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid
SMILESCCC(/N=C(\C)c1nc2ccc(NC(=O)O)cc2s1)C(=O)O
InChIInChI=1S/C14H15N3O4S/c1-3-9(13(18)19)15-7(2)12-17-10-5-4-8(16-14(20)21)6-11(10)22-12/h4-6,9,16H,3H2,1-2H3,(H,18,19)(H,20,21)/b15-7+
InChIKeyCBIJJAUDARHDBV-VIZOYTHASA-N
MW321.36 g/mol
LogP3.06
Rot. Bonds5

About 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid

2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid (PubChem CID 89222350) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid.

Molecular Properties

Compound Name2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid
PubChem CID89222350
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid
SMILESCCC(/N=C(\C)c1nc2ccc(NC(=O)O)cc2s1)C(=O)O
InChIInChI=1S/C14H15N3O4S/c1-3-9(13(18)19)15-7(2)12-17-10-5-4-8(16-14(20)21)6-11(10)22-12/h4-6,9,16H,3H2,1-2H3,(H,18,19)(H,20,21)/b15-7+
InChIKeyCBIJJAUDARHDBV-VIZOYTHASA-N
XLogP3.06
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid
CID 136503178
[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid
CID 138505851
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
ethyl 6-hydroxy-1,3-benzothiazole-2-carboxylate
CID 15498366
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 24627839
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid?
The IUPAC name of 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid (CID 89222350) is 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid.
What is the SMILES notation for 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid?
The canonical SMILES for 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid is CCC(/N=C(\C)c1nc2ccc(NC(=O)O)cc2s1)C(=O)O.
What is the InChIKey of 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid?
The InChIKey is CBIJJAUDARHDBV-VIZOYTHASA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-9(13(18)19)15-7(2)12-17-10-5-4-8(16-14(20)21)6-11(10)22-12/h4-6,9,16H,3H2,1-2H3,(H,18,19)(H,20,21)/b15-7+.
What are the key properties of 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid?
2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid has a molecular weight of 321.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid is sourced from PubChem (CID 89222350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).