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

C13H14N2O3S — CID 136503178

IUPAC2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid
SMILESCCC(/N=C(\C)c1nc2ccc(O)cc2s1)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-3-9(13(17)18)14-7(2)12-15-10-5-4-8(16)6-11(10)19-12/h4-6,9,16H,3H2,1-2H3,(H,17,18)/b14-7+
InChIKeyYTPAKBADKDJPIB-VGOFMYFVSA-N
MW278.33 g/mol
LogP2.67
Rot. Bonds4

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

2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid (PubChem CID 136503178) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid.

Molecular Properties

Compound Name2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid
PubChem CID136503178
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid
SMILESCCC(/N=C(\C)c1nc2ccc(O)cc2s1)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-3-9(13(17)18)14-7(2)12-15-10-5-4-8(16)6-11(10)19-12/h4-6,9,16H,3H2,1-2H3,(H,17,18)/b14-7+
InChIKeyYTPAKBADKDJPIB-VGOFMYFVSA-N
XLogP2.67
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-(carboxyamino)-1,3-benzothiazol-2-yl]ethylideneamino]butanoic acid
CID 89222350
ethyl 6-hydroxy-1,3-benzothiazole-2-carboxylate
CID 15498366
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
(6-hydroxy-1,3-benzothiazol-2-yl)-(2-hydroxyphenyl)methanone
CID 54160180
(6-hydroxy-1,3-benzothiazol-2-yl)carbamic acid
CID 87123446
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
N-[(3,5-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide
CID 177375461
(4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 69298268
(6-hydroxy-1,3-benzothiazol-2-yl)methyl carbamate
CID 135336697
(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid
CID 71095541
2-fluoro-1,3-benzothiazol-6-ol
CID 91882966
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid?
The IUPAC name of 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid (CID 136503178) is 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid.
What is the SMILES notation for 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid?
The canonical SMILES for 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid is CCC(/N=C(\C)c1nc2ccc(O)cc2s1)C(=O)O.
What is the InChIKey of 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid?
The InChIKey is YTPAKBADKDJPIB-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-9(13(17)18)14-7(2)12-15-10-5-4-8(16)6-11(10)19-12/h4-6,9,16H,3H2,1-2H3,(H,17,18)/b14-7+.
What are the key properties of 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid?
2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid is sourced from PubChem (CID 136503178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).