methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C12H13NO2S2 — CID 591202

IUPACmethyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSC2=NCCS2)cc1
InChIInChI=1S/C12H13NO2S2/c1-15-11(14)10-4-2-9(3-5-10)8-17-12-13-6-7-16-12/h2-5H,6-8H2,1H3
InChIKeyLGQKIMQROHFJGL-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.81
Rot. Bonds3

About methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 591202) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID591202
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Namemethyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSC2=NCCS2)cc1
InChIInChI=1S/C12H13NO2S2/c1-15-11(14)10-4-2-9(3-5-10)8-17-12-13-6-7-16-12/h2-5H,6-8H2,1H3
InChIKeyLGQKIMQROHFJGL-UHFFFAOYSA-N
XLogP2.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-{[2-(methylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoate
CID 885625
(Z)-methyl 4-((4-oxo-2-(p-tolyl)thiazol-5(4H)-ylidene)methyl)benzoate
CID 2253173
2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide
CID 16196838
4-[(Z)-(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1768567
4-{[2-(allylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoic acid
CID 2296538
Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
Methyl 4-(((dimethylcarbamothioyl)thio)methyl)ben
CID 1542458
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 1379683
Ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
CID 134999505
4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1735120
Methyl 4-ethylsulfanylcarbonylbenzoate
CID 12007531
methyl 4-[(Z)-(4-oxothian-3-ylidene)methyl]benzoate
CID 101551636

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 591202) is methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSC2=NCCS2)cc1.
What is the InChIKey of methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is LGQKIMQROHFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-15-11(14)10-4-2-9(3-5-10)8-17-12-13-6-7-16-12/h2-5H,6-8H2,1H3.
What are the key properties of methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 267.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 591202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).