2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole

C13H13Cl2NS2 — CID 113369420

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole
SMILESClCCCc1csc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13Cl2NS2/c14-7-1-2-11-8-18-13(16-11)9-17-12-5-3-10(15)4-6-12/h3-6,8H,1-2,7,9H2
InChIKeyXWJRYWQPRWSTBS-UHFFFAOYSA-N
MW318.29 g/mol
LogP5.26
Rot. Bonds6

About 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole

2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole (PubChem CID 113369420) has the molecular formula C13H13Cl2NS2 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole
PubChem CID113369420
Molecular FormulaC13H13Cl2NS2
Molecular Weight318.29 g/mol
Exact Mass316.99
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole
SMILESClCCCc1csc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13Cl2NS2/c14-7-1-2-11-8-18-13(16-11)9-17-12-5-3-10(15)4-6-12/h3-6,8H,1-2,7,9H2
InChIKeyXWJRYWQPRWSTBS-UHFFFAOYSA-N
XLogP5.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole (CID 113369420) is 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole is ClCCCc1csc(CSc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole?
The InChIKey is XWJRYWQPRWSTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NS2/c14-7-1-2-11-8-18-13(16-11)9-17-12-5-3-10(15)4-6-12/h3-6,8H,1-2,7,9H2.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole?
2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole has a molecular weight of 318.29 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole is sourced from PubChem (CID 113369420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).