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

C14H15NO2S2 — CID 115422524

IUPACethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CSc2ccc(C)cc2)n1
InChIInChI=1S/C14H15NO2S2/c1-3-17-14(16)12-8-19-13(15-12)9-18-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyNRMXJELXVCBBHS-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.92
Rot. Bonds5

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

ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate (PubChem CID 115422524) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
PubChem CID115422524
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Nameethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CSc2ccc(C)cc2)n1
InChIInChI=1S/C14H15NO2S2/c1-3-17-14(16)12-8-19-13(15-12)9-18-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyNRMXJELXVCBBHS-UHFFFAOYSA-N
XLogP3.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 42796727
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
1-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanone
CID 66142637
ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42767658
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 59786224
ethyl 2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazole-4-carboxylate
CID 75366606
ethyl 2-[[(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 19864880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate (CID 115422524) is ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CSc2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NRMXJELXVCBBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-3-17-14(16)12-8-19-13(15-12)9-18-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).