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

C14H14ClNO2S2 — CID 46179935

IUPACethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H14ClNO2S2/c1-3-18-13(17)12-9(2)16(14(19)20-12)8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyQROROHDOGHLHRB-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.47
Rot. Bonds4

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

ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 46179935) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID46179935
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Nameethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H14ClNO2S2/c1-3-18-13(17)12-9(2)16(14(19)20-12)8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyQROROHDOGHLHRB-UHFFFAOYSA-N
XLogP4.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.47
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-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 46179935) is ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(Cc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is QROROHDOGHLHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-3-18-13(17)12-9(2)16(14(19)20-12)8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 327.86 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46179935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).