[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid

C13H15ClN2O2S — CID 118864089

IUPAC[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
SMILESCC(C)CC(NC(=O)O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H15ClN2O2S/c1-7(2)5-10(16-13(17)18)12-15-9-6-8(14)3-4-11(9)19-12/h3-4,6-7,10,16H,5H2,1-2H3,(H,17,18)
InChIKeyZMJHSPOHMBHATA-UHFFFAOYSA-N
MW298.80 g/mol
LogP4.30
Rot. Bonds4

About [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid

[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid (PubChem CID 118864089) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
PubChem CID118864089
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
SMILESCC(C)CC(NC(=O)O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H15ClN2O2S/c1-7(2)5-10(16-13(17)18)12-15-9-6-8(14)3-4-11(9)19-12/h3-4,6-7,10,16H,5H2,1-2H3,(H,17,18)
InChIKeyZMJHSPOHMBHATA-UHFFFAOYSA-N
XLogP4.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid?
The IUPAC name of [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid (CID 118864089) is [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid.
What is the SMILES notation for [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid?
The canonical SMILES for [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid is CC(C)CC(NC(=O)O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid?
The InChIKey is ZMJHSPOHMBHATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-7(2)5-10(16-13(17)18)12-15-9-6-8(14)3-4-11(9)19-12/h3-4,6-7,10,16H,5H2,1-2H3,(H,17,18).
What are the key properties of [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid?
[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid has a molecular weight of 298.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid is sourced from PubChem (CID 118864089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).