2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole

C17H20ClNS — CID 79816966

IUPAC2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole
SMILESClC1CCCCCC1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H20ClNS/c18-15-10-6-2-5-9-14(15)11-17-19-16(12-20-17)13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2
InChIKeyASLHFKJZVBYDMT-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.54
Rot. Bonds3

About 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole

2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole (PubChem CID 79816966) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole
PubChem CID79816966
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole
SMILESClC1CCCCCC1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H20ClNS/c18-15-10-6-2-5-9-14(15)11-17-19-16(12-20-17)13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2
InChIKeyASLHFKJZVBYDMT-UHFFFAOYSA-N
XLogP5.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole (CID 79816966) is 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole is ClC1CCCCCC1Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole?
The InChIKey is ASLHFKJZVBYDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c18-15-10-6-2-5-9-14(15)11-17-19-16(12-20-17)13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2.
What are the key properties of 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole?
2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole has a molecular weight of 305.87 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorocycloheptyl)methyl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 79816966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).