3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid

C12H14N2O2S — CID 21273429

IUPAC3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
SMILESCN(CCCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-14(12(15)16)8-4-7-11-13-9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyPWNBZIAMKHSYOT-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.84
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid

3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid (PubChem CID 21273429) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
PubChem CID21273429
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
SMILESCN(CCCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-14(12(15)16)8-4-7-11-13-9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyPWNBZIAMKHSYOT-UHFFFAOYSA-N
XLogP2.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
CID 119190925
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide
CID 119656653
4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
CID 41278298

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid (CID 21273429) is 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid is CN(CCCc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid?
The InChIKey is PWNBZIAMKHSYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-14(12(15)16)8-4-7-11-13-9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid?
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid has a molecular weight of 250.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid is sourced from PubChem (CID 21273429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).