1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C13H12ClN3O3S — CID 115451119

IUPAC1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H12ClN3O3S/c14-7-1-2-8-9(5-7)21-12(16-8)17-11(20)15-6-13(3-4-13)10(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H2,15,16,17,20)
InChIKeyXTPFAPKNHMUMQR-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.94
Rot. Bonds4

About 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451119) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451119
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H12ClN3O3S/c14-7-1-2-8-9(5-7)21-12(16-8)17-11(20)15-6-13(3-4-13)10(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H2,15,16,17,20)
InChIKeyXTPFAPKNHMUMQR-UHFFFAOYSA-N
XLogP2.94
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-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

3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 80592716
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 79525109
N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylpiperidine-3-carboxamide
CID 63132685
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115451119) is 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XTPFAPKNHMUMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-7-1-2-8-9(5-7)21-12(16-8)17-11(20)15-6-13(3-4-13)10(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).