1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid

C13H12N2O3S — CID 81157747

IUPAC1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc2ncsc2c1
InChIInChI=1S/C13H12N2O3S/c16-11(15-13(12(17)18)4-1-5-13)8-2-3-9-10(6-8)19-7-14-9/h2-3,6-7H,1,4-5H2,(H,15,16)(H,17,18)
InChIKeyYRYUMYKMITZTBT-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.03
Rot. Bonds3

About 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid

1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 81157747) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid
PubChem CID81157747
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc2ncsc2c1
InChIInChI=1S/C13H12N2O3S/c16-11(15-13(12(17)18)4-1-5-13)8-2-3-9-10(6-8)19-7-14-9/h2-3,6-7H,1,4-5H2,(H,15,16)(H,17,18)
InChIKeyYRYUMYKMITZTBT-UHFFFAOYSA-N
XLogP2.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(hydroxymethyl)oxan-4-yl]-1,3-benzothiazole-6-carboxamide
CID 104630575
1-(quinoline-6-carbonylamino)cyclobutane-1-carboxylic acid
CID 75355908
N-cycloheptyl-1,3-benzothiazole-6-carboxamide
CID 2092233
N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 154577575
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
1-[(3-methoxy-4-methylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158397
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
1-[(4-iodobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158516
N-[2-(hydroxymethyl)cyclopentyl]-1,3-benzothiazole-6-carboxamide
CID 103774075
N-(1-phenylethyl)-1,3-benzothiazole-6-carboxamide
CID 4571608
N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 18337213

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid (CID 81157747) is 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is YRYUMYKMITZTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11(15-13(12(17)18)4-1-5-13)8-2-3-9-10(6-8)19-7-14-9/h2-3,6-7H,1,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid?
1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81157747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).