ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate

C17H18N2O4S2 — CID 2444838

IUPACethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)CCSc2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2O4S2/c1-3-23-16(22)15(21)13-10-25-17(18-13)19-14(20)8-9-24-12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyCHJBPHLBNZCQHB-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.32
Rot. Bonds8

About ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 2444838) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID2444838
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Nameethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)CCSc2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2O4S2/c1-3-23-16(22)15(21)13-10-25-17(18-13)19-14(20)8-9-24-12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyCHJBPHLBNZCQHB-UHFFFAOYSA-N
XLogP3.32
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 2679359
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 19978748
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7545224
N-(4-acetyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 134030860
ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 15053505
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7545675
3-(4-chlorophenyl)sulfanyl-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7921833
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086080
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
CID 41086076
ethyl 2-[2-[(3,4-dichlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 15053496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate (CID 2444838) is ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1csc(NC(=O)CCSc2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is CHJBPHLBNZCQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-3-23-16(22)15(21)13-10-25-17(18-13)19-14(20)8-9-24-12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 378.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 2444838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).