diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate

C17H19NO4S2 — CID 134066790

IUPACdiethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nc(-c2ccc(C)cc2)cs1)C(=O)OCC
InChIInChI=1S/C17H19NO4S2/c1-4-21-15(19)14(16(20)22-5-2)24-17-18-13(10-23-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3
InChIKeyRBWXKPUCMXTNJM-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.71
Rot. Bonds7

About diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate

diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate (PubChem CID 134066790) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
PubChem CID134066790
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namediethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nc(-c2ccc(C)cc2)cs1)C(=O)OCC
InChIInChI=1S/C17H19NO4S2/c1-4-21-15(19)14(16(20)22-5-2)24-17-18-13(10-23-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3
InChIKeyRBWXKPUCMXTNJM-UHFFFAOYSA-N
XLogP3.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate 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

ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 134066251
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4001168
ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
CID 86718617
(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8943365
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 112778342
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045
(3R)-1-[(2R)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-3-carboxamide
CID 30267330
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
CID 18708667
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-amine
CID 61336472

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
The IUPAC name of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate (CID 134066790) is diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate is CCOC(=O)C(Sc1nc(-c2ccc(C)cc2)cs1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
The InChIKey is RBWXKPUCMXTNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-4-21-15(19)14(16(20)22-5-2)24-17-18-13(10-23-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate has a molecular weight of 365.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate is sourced from PubChem (CID 134066790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).