2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate

C12H8Cl3NO2S2 — CID 19880783

IUPAC2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate
SMILESO=C(OCCSc1ccc(Cl)cc1)c1snc(Cl)c1Cl
InChIInChI=1S/C12H8Cl3NO2S2/c13-7-1-3-8(4-2-7)19-6-5-18-12(17)10-9(14)11(15)16-20-10/h1-4H,5-6H2
InChIKeyRUIZPYVMHMIQDV-UHFFFAOYSA-N
MW368.69 g/mol
LogP5.05
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate

2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate (PubChem CID 19880783) has the molecular formula C12H8Cl3NO2S2 and a molecular weight of 368.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate
PubChem CID19880783
Molecular FormulaC12H8Cl3NO2S2
Molecular Weight368.69 g/mol
Exact Mass366.91
IUPAC Name2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate
SMILESO=C(OCCSc1ccc(Cl)cc1)c1snc(Cl)c1Cl
InChIInChI=1S/C12H8Cl3NO2S2/c13-7-1-3-8(4-2-7)19-6-5-18-12(17)10-9(14)11(15)16-20-10/h1-4H,5-6H2
InChIKeyRUIZPYVMHMIQDV-UHFFFAOYSA-N
XLogP5.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.69
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate (CID 19880783) is 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate is O=C(OCCSc1ccc(Cl)cc1)c1snc(Cl)c1Cl.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate?
The InChIKey is RUIZPYVMHMIQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO2S2/c13-7-1-3-8(4-2-7)19-6-5-18-12(17)10-9(14)11(15)16-20-10/h1-4H,5-6H2.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate?
2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate has a molecular weight of 368.69 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 19880783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).