4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole

C11H10ClNS2 — CID 65142284

IUPAC4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole
SMILESClCc1csc(CSc2ccccc2)n1
InChIInChI=1S/C11H10ClNS2/c12-6-9-7-15-11(13-9)8-14-10-4-2-1-3-5-10/h1-5,7H,6,8H2
InChIKeyNXSPXWLCHGFOSI-UHFFFAOYSA-N
MW255.80 g/mol
LogP4.17
Rot. Bonds4

About 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole

4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole (PubChem CID 65142284) has the molecular formula C11H10ClNS2 and a molecular weight of 255.80 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole
PubChem CID65142284
Molecular FormulaC11H10ClNS2
Molecular Weight255.80 g/mol
Exact Mass254.99
IUPAC Name4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole
SMILESClCc1csc(CSc2ccccc2)n1
InChIInChI=1S/C11H10ClNS2/c12-6-9-7-15-11(13-9)8-14-10-4-2-1-3-5-10/h1-5,7H,6,8H2
InChIKeyNXSPXWLCHGFOSI-UHFFFAOYSA-N
XLogP4.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.80
LogP ≤ 54.17
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 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole (CID 65142284) is 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole is ClCc1csc(CSc2ccccc2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole?
The InChIKey is NXSPXWLCHGFOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS2/c12-6-9-7-15-11(13-9)8-14-10-4-2-1-3-5-10/h1-5,7H,6,8H2.
What are the key properties of 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole?
4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole has a molecular weight of 255.80 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 65142284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).