ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

C15H16N2O3S2 — CID 7254521

IUPACethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2ccc(C)cc2)n1
InChIInChI=1S/C15H16N2O3S2/c1-3-20-14(19)12-8-22-15(16-12)17-13(18)9-21-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,16,17,18)
InChIKeyKTYBGFIOVPTLPW-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 7254521) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID7254521
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Nameethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2ccc(C)cc2)n1
InChIInChI=1S/C15H16N2O3S2/c1-3-20-14(19)12-8-22-15(16-12)17-13(18)9-21-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,16,17,18)
InChIKeyKTYBGFIOVPTLPW-UHFFFAOYSA-N
XLogP3.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 7254521) is ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KTYBGFIOVPTLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-3-20-14(19)12-8-22-15(16-12)17-13(18)9-21-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7254521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).