tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate

C12H13FN2O2S — CID 166539675

IUPACtert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2cnsc2c1F
InChIInChI=1S/C12H13FN2O2S/c1-12(2,3)17-11(16)15-8-5-4-7-6-14-18-10(7)9(8)13/h4-6H,1-3H3,(H,15,16)
InChIKeySXSFCYFODZPWMN-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate

tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate (PubChem CID 166539675) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate
PubChem CID166539675
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Nametert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2cnsc2c1F
InChIInChI=1S/C12H13FN2O2S/c1-12(2,3)17-11(16)15-8-5-4-7-6-14-18-10(7)9(8)13/h4-6H,1-3H3,(H,15,16)
InChIKeySXSFCYFODZPWMN-UHFFFAOYSA-N
XLogP3.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,2-Benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea
CID 70645052
7-fluoro-N-methyl-1,2-benzothiazol-6-amine
CID 167245097
tert-butyl N-[2-(1,2-benzothiazol-6-ylamino)ethyl]-N-propylcarbamate
CID 68250545
1-(1,2-Benzothiazol-6-yl)-3-propylurea
CID 70645083
N-Methylbenzo[d]isothiazol-6-amine
CID 121231868
(2S)-3-amino-N-(1,2-benzothiazol-6-yl)-2-methylpropanamide
CID 139505541
tert-butyl N-[(1,2-benzothiazol-6-ylamino)methyl]carbamate
CID 139505553
N-(1,2-benzothiazol-6-yl)formamide
CID 139505568
tert-butyl N-(5-methyl-1,2-benzothiazol-4-yl)carbamate
CID 176364458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate?
The IUPAC name of tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate (CID 166539675) is tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc2cnsc2c1F.
What is the InChIKey of tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate?
The InChIKey is SXSFCYFODZPWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-12(2,3)17-11(16)15-8-5-4-7-6-14-18-10(7)9(8)13/h4-6H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate?
tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate has a molecular weight of 268.31 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-fluoro-1,2-benzothiazol-6-yl)carbamate is sourced from PubChem (CID 166539675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).