3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid

C14H14N2O3S — CID 60845605

IUPAC3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C14H14N2O3S/c17-13(18)5-6-16(10-2-3-10)14(19)9-1-4-11-12(7-9)20-8-15-11/h1,4,7-8,10H,2-3,5-6H2,(H,17,18)
InChIKeyWNCSTGZOCYIFBY-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.38
Rot. Bonds5

About 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid

3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid (PubChem CID 60845605) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
PubChem CID60845605
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C14H14N2O3S/c17-13(18)5-6-16(10-2-3-10)14(19)9-1-4-11-12(7-9)20-8-15-11/h1,4,7-8,10H,2-3,5-6H2,(H,17,18)
InChIKeyWNCSTGZOCYIFBY-UHFFFAOYSA-N
XLogP2.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic 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

3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid
CID 107806091
N-cyclopropyl-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 72717897
N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 56744170
2-[1,3-benzothiazole-6-carbonyl(carboxymethyl)amino]acetic acid
CID 63651903
2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid
CID 61013428
3-[cyclopropyl-(3-methylbenzoyl)amino]propanoic acid
CID 54926450
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 106122209
3-[cyclopropyl-(4-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 107674734
3-[cyclopropyl-(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 54926497
3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid
CID 61161244
2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
CID 60832571

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid?
The IUPAC name of 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid (CID 60845605) is 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid.
What is the SMILES notation for 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid?
The canonical SMILES for 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid is O=C(O)CCN(C(=O)c1ccc2ncsc2c1)C1CC1.
What is the InChIKey of 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid?
The InChIKey is WNCSTGZOCYIFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-13(18)5-6-16(10-2-3-10)14(19)9-1-4-11-12(7-9)20-8-15-11/h1,4,7-8,10H,2-3,5-6H2,(H,17,18).
What are the key properties of 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid?
3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid is sourced from PubChem (CID 60845605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).