ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate

C15H19NO2S2 — CID 155594257

IUPACethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2=CCC(SC(C)C)=CC2)n1
InChIInChI=1S/C15H19NO2S2/c1-4-18-15(17)13-9-19-14(16-13)11-5-7-12(8-6-11)20-10(2)3/h5,8-10H,4,6-7H2,1-3H3
InChIKeyDJSXTBHFUVJGOA-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.52
Rot. Bonds5

About ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 155594257) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID155594257
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2=CCC(SC(C)C)=CC2)n1
InChIInChI=1S/C15H19NO2S2/c1-4-18-15(17)13-9-19-14(16-13)11-5-7-12(8-6-11)20-10(2)3/h5,8-10H,4,6-7H2,1-3H3
InChIKeyDJSXTBHFUVJGOA-UHFFFAOYSA-N
XLogP4.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate (CID 155594257) is ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2=CCC(SC(C)C)=CC2)n1.
What is the InChIKey of ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is DJSXTBHFUVJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-4-18-15(17)13-9-19-14(16-13)11-5-7-12(8-6-11)20-10(2)3/h5,8-10H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 309.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-propan-2-ylsulfanylcyclohexa-1,4-dien-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155594257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).