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

C19H17NO4S2 — CID 8961251

IUPAC(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccccc2CSC2=NCCS2)cc1
InChIInChI=1S/C19H17NO4S2/c1-23-17(21)13-6-8-15(9-7-13)24-18(22)16-5-3-2-4-14(16)12-26-19-20-10-11-25-19/h2-9H,10-12H2,1H3
InChIKeyHECDBSMOPUDWMU-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.03
Rot. Bonds5

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

(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 8961251) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID8961251
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccccc2CSC2=NCCS2)cc1
InChIInChI=1S/C19H17NO4S2/c1-23-17(21)13-6-8-15(9-7-13)24-18(22)16-5-3-2-4-14(16)12-26-19-20-10-11-25-19/h2-9H,10-12H2,1H3
InChIKeyHECDBSMOPUDWMU-UHFFFAOYSA-N
XLogP4.03
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8763934
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805239
[2-(carbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805207
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805172
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805295
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805161
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805245
[2-(3-fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8676588
N-[2-(diethylamino)-2-phenylethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112765000
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310090
[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 112789466
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 112762273

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 8961251) is (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(OC(=O)c2ccccc2CSC2=NCCS2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is HECDBSMOPUDWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-23-17(21)13-6-8-15(9-7-13)24-18(22)16-5-3-2-4-14(16)12-26-19-20-10-11-25-19/h2-9H,10-12H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 387.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 8961251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).