2-benzylsulfanyl-6-chloro-1,3-benzothiazole

C14H10ClNS2 — CID 19899651

IUPAC2-benzylsulfanyl-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(SCc3ccccc3)sc2c1
InChIInChI=1S/C14H10ClNS2/c15-11-6-7-12-13(8-11)18-14(16-12)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyQSDTWZCLYWLBGE-UHFFFAOYSA-N
MW291.83 g/mol
LogP5.24
Rot. Bonds3

About 2-benzylsulfanyl-6-chloro-1,3-benzothiazole

2-benzylsulfanyl-6-chloro-1,3-benzothiazole (PubChem CID 19899651) has the molecular formula C14H10ClNS2 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-6-chloro-1,3-benzothiazole
PubChem CID19899651
Molecular FormulaC14H10ClNS2
Molecular Weight291.83 g/mol
Exact Mass290.99
IUPAC Name2-benzylsulfanyl-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(SCc3ccccc3)sc2c1
InChIInChI=1S/C14H10ClNS2/c15-11-6-7-12-13(8-11)18-14(16-12)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyQSDTWZCLYWLBGE-UHFFFAOYSA-N
XLogP5.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.83
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-chloro-1,3-benzothiazole?
The IUPAC name of 2-benzylsulfanyl-6-chloro-1,3-benzothiazole (CID 19899651) is 2-benzylsulfanyl-6-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-benzylsulfanyl-6-chloro-1,3-benzothiazole?
The canonical SMILES for 2-benzylsulfanyl-6-chloro-1,3-benzothiazole is Clc1ccc2nc(SCc3ccccc3)sc2c1.
What is the InChIKey of 2-benzylsulfanyl-6-chloro-1,3-benzothiazole?
The InChIKey is QSDTWZCLYWLBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS2/c15-11-6-7-12-13(8-11)18-14(16-12)17-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-6-chloro-1,3-benzothiazole?
2-benzylsulfanyl-6-chloro-1,3-benzothiazole has a molecular weight of 291.83 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-chloro-1,3-benzothiazole is sourced from PubChem (CID 19899651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).