ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate

C13H13NO2S2 — CID 13441328

IUPACethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SC)nc1-c1ccccc1
InChIInChI=1S/C13H13NO2S2/c1-3-16-12(15)11-10(14-13(17-2)18-11)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyZNTCESMRZDHVPB-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.71
Rot. Bonds4

About ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 13441328) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID13441328
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Nameethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SC)nc1-c1ccccc1
InChIInChI=1S/C13H13NO2S2/c1-3-16-12(15)11-10(14-13(17-2)18-11)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyZNTCESMRZDHVPB-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 13441328) is ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(SC)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZNTCESMRZDHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-3-16-12(15)11-10(14-13(17-2)18-11)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 279.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13441328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).