6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole

C11H16ClNS — CID 47003540

IUPAC6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC(C)(C)C1CCc2nc(Cl)sc2C1
InChIInChI=1S/C11H16ClNS/c1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h7H,4-6H2,1-3H3
InChIKeySXFBHLVLKQXWSN-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.95
Rot. Bonds

About 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole

6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 47003540) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID47003540
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC(C)(C)C1CCc2nc(Cl)sc2C1
InChIInChI=1S/C11H16ClNS/c1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h7H,4-6H2,1-3H3
InChIKeySXFBHLVLKQXWSN-UHFFFAOYSA-N
XLogP3.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole 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

6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole;ethane
CID 163248763
(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 124512009
2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 62943470
N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
CID 40773721
N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 64754030
(6R)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 7148249
2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84695210
2-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)ethanamine
CID 82066944
N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 29203576
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)acetamide
CID 17011175
(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120641524
1-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butan-2-amine
CID 62646070

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 47003540) is 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole is CC(C)(C)C1CCc2nc(Cl)sc2C1.
What is the InChIKey of 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is SXFBHLVLKQXWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h7H,4-6H2,1-3H3.
What are the key properties of 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole?
6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 229.78 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 47003540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).