ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C13H12ClNO2S2 — CID 950586

IUPACethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1C
InChIInChI=1S/C13H12ClNO2S2/c1-3-17-12(16)11-8(2)15(13(18)19-11)10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3
InChIKeyRTFTYIBDLHLYTH-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.41
Rot. Bonds3

About ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 950586) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID950586
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Nameethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1C
InChIInChI=1S/C13H12ClNO2S2/c1-3-17-12(16)11-8(2)15(13(18)19-11)10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3
InChIKeyRTFTYIBDLHLYTH-UHFFFAOYSA-N
XLogP4.41
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 950586) is ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is RTFTYIBDLHLYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-3-17-12(16)11-8(2)15(13(18)19-11)10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 313.83 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 950586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).