2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid

C11H12ClN3O4S2 — CID 142667521

IUPAC2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid
SMILESNC(CCNS(=O)(=O)c1nc2cc(Cl)ccc2s1)C(=O)O
InChIInChI=1S/C11H12ClN3O4S2/c12-6-1-2-9-8(5-6)15-11(20-9)21(18,19)14-4-3-7(13)10(16)17/h1-2,5,7,14H,3-4,13H2,(H,16,17)
InChIKeyQRKVTVXVXDTRPC-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.03
Rot. Bonds6

About 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid

2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid (PubChem CID 142667521) has the molecular formula C11H12ClN3O4S2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid
PubChem CID142667521
Molecular FormulaC11H12ClN3O4S2
Molecular Weight349.82 g/mol
Exact Mass349.00
IUPAC Name2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid
SMILESNC(CCNS(=O)(=O)c1nc2cc(Cl)ccc2s1)C(=O)O
InChIInChI=1S/C11H12ClN3O4S2/c12-6-1-2-9-8(5-6)15-11(20-9)21(18,19)14-4-3-7(13)10(16)17/h1-2,5,7,14H,3-4,13H2,(H,16,17)
InChIKeyQRKVTVXVXDTRPC-UHFFFAOYSA-N
XLogP1.03
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid with MolForge

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Related Compounds

ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate
CID 68524132
5-chloro-1,3-benzothiazole-2-sulfonamide
CID 71551260
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone
CID 135077191
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
4-(5-chloro-1,3-benzothiazol-2-yl)pentan-1-amine
CID 104685724
[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
CID 118864089
5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937
2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid
CID 86712489
3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]propanamide
CID 71860322

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid (CID 142667521) is 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid is NC(CCNS(=O)(=O)c1nc2cc(Cl)ccc2s1)C(=O)O.
What is the InChIKey of 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid?
The InChIKey is QRKVTVXVXDTRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S2/c12-6-1-2-9-8(5-6)15-11(20-9)21(18,19)14-4-3-7(13)10(16)17/h1-2,5,7,14H,3-4,13H2,(H,16,17).
What are the key properties of 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid?
2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid has a molecular weight of 349.82 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 142667521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).