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

C13H12ClNS — CID 62943470

IUPAC2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESClc1nc2c(s1)CC(c1ccccc1)CC2
InChIInChI=1S/C13H12ClNS/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyKDDKQSDBIDUWSE-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.07
Rot. Bonds1

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

2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 62943470) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID62943470
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESClc1nc2c(s1)CC(c1ccccc1)CC2
InChIInChI=1S/C13H12ClNS/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyKDDKQSDBIDUWSE-UHFFFAOYSA-N
XLogP4.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 62943470) is 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole is Clc1nc2c(s1)CC(c1ccccc1)CC2.
What is the InChIKey of 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is KDDKQSDBIDUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 249.77 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 62943470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).