1,3-benzothiazole-2-carbonyl(propyl)carbamic acid

C12H12N2O3S — CID 71072086

IUPAC1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
SMILESCCCN(C(=O)O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-7-14(12(16)17)11(15)10-13-8-5-3-4-6-9(8)18-10/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyCVNIKVDTOFWUMZ-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.83
Rot. Bonds3

About 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid

1,3-benzothiazole-2-carbonyl(propyl)carbamic acid (PubChem CID 71072086) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid.

Molecular Properties

Compound Name1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
PubChem CID71072086
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
SMILESCCCN(C(=O)O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-7-14(12(16)17)11(15)10-13-8-5-3-4-6-9(8)18-10/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyCVNIKVDTOFWUMZ-UHFFFAOYSA-N
XLogP2.83
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazole-2-carbonyl(methyl)amino]acetic acid
CID 110488490
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929489
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid
CID 88817517
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
CID 90495851
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
CID 86832012
N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029828

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid?
The IUPAC name of 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid (CID 71072086) is 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid.
What is the SMILES notation for 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid?
The canonical SMILES for 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid is CCCN(C(=O)O)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid?
The InChIKey is CVNIKVDTOFWUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-7-14(12(16)17)11(15)10-13-8-5-3-4-6-9(8)18-10/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid?
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid has a molecular weight of 264.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-2-carbonyl(propyl)carbamic acid is sourced from PubChem (CID 71072086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).