[4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid

C12H12ClFN2O2S — CID 18916384

IUPAC[4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid
SMILESCC(C)Cc1nc2c(Cl)cc(F)c(NC(=O)O)c2s1
InChIInChI=1S/C12H12ClFN2O2S/c1-5(2)3-8-15-9-6(13)4-7(14)10(11(9)19-8)16-12(17)18/h4-5,16H,3H2,1-2H3,(H,17,18)
InChIKeyOJGJGCKSCGIPNC-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.38
Rot. Bonds3

About [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid

[4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid (PubChem CID 18916384) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid
PubChem CID18916384
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC Name[4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid
SMILESCC(C)Cc1nc2c(Cl)cc(F)c(NC(=O)O)c2s1
InChIInChI=1S/C12H12ClFN2O2S/c1-5(2)3-8-15-9-6(13)4-7(14)10(11(9)19-8)16-12(17)18/h4-5,16H,3H2,1-2H3,(H,17,18)
InChIKeyOJGJGCKSCGIPNC-UHFFFAOYSA-N
XLogP4.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid?
The IUPAC name of [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid (CID 18916384) is [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid.
What is the SMILES notation for [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid?
The canonical SMILES for [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid is CC(C)Cc1nc2c(Cl)cc(F)c(NC(=O)O)c2s1.
What is the InChIKey of [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid?
The InChIKey is OJGJGCKSCGIPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c1-5(2)3-8-15-9-6(13)4-7(14)10(11(9)19-8)16-12(17)18/h4-5,16H,3H2,1-2H3,(H,17,18).
What are the key properties of [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid?
[4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid has a molecular weight of 302.76 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-fluoro-2-(2-methylpropyl)-1,3-benzothiazol-7-yl]carbamic acid is sourced from PubChem (CID 18916384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).