methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate

C14H13NO3S2 — CID 106695962

IUPACmethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(SC)cc2)sc1C(C)=O
InChIInChI=1S/C14H13NO3S2/c1-8(16)12-11(14(17)18-2)15-13(20-12)9-4-6-10(19-3)7-5-9/h4-7H,1-3H3
InChIKeyFDVWHYNAEJDJMY-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.52
Rot. Bonds4

About methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 106695962) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID106695962
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Namemethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(SC)cc2)sc1C(C)=O
InChIInChI=1S/C14H13NO3S2/c1-8(16)12-11(14(17)18-2)15-13(20-12)9-4-6-10(19-3)7-5-9/h4-7H,1-3H3
InChIKeyFDVWHYNAEJDJMY-UHFFFAOYSA-N
XLogP3.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 107376184
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 5-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 116526123
methyl 5-acetyl-2-thieno[3,2-b]pyridin-6-yl-1,3-thiazole-4-carboxylate
CID 106696532
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 5-acetyl-2-(6-methoxypyrimidin-4-yl)-1,3-thiazole-4-carboxylate
CID 106696568
methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 106696565

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate (CID 106695962) is methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccc(SC)cc2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FDVWHYNAEJDJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-8(16)12-11(14(17)18-2)15-13(20-12)9-4-6-10(19-3)7-5-9/h4-7H,1-3H3.
What are the key properties of methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106695962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).