2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid

C13H12N2O3S — CID 54867516

IUPAC2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C13H12N2O3S/c16-12(7-5-8(7)13(17)18)14-6-11-15-9-3-1-2-4-10(9)19-11/h1-4,7-8H,5-6H2,(H,14,16)(H,17,18)
InChIKeyVMACYYMBARUZTC-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.63
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid

2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 54867516) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID54867516
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C13H12N2O3S/c16-12(7-5-8(7)13(17)18)14-6-11-15-9-3-1-2-4-10(9)19-11/h1-4,7-8H,5-6H2,(H,14,16)(H,17,18)
InChIKeyVMACYYMBARUZTC-UHFFFAOYSA-N
XLogP1.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78778260
N-(1,3-benzothiazol-2-ylmethyl)-4-(methylamino)oxolane-3-carboxamide
CID 66266629
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 61248397
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119269748
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
CID 86817053
(3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
CID 124827707

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 54867516) is 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is VMACYYMBARUZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-12(7-5-8(7)13(17)18)14-6-11-15-9-3-1-2-4-10(9)19-11/h1-4,7-8H,5-6H2,(H,14,16)(H,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54867516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).