ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C20H22N6O3S2 — CID 2064344

IUPACethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H22N6O3S2/c1-3-9-26-16(10-15-11-30-19(21)23-15)24-25-20(26)31-12-17(27)22-14-7-5-13(6-8-14)18(28)29-4-2/h3,5-8,11H,1,4,9-10,12H2,2H3,(H2,21,23)(H,22,27)
InChIKeyJMNHDQNVPUOLIH-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.00
Rot. Bonds10

About ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2064344) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2064344
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC Nameethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C20H22N6O3S2/c1-3-9-26-16(10-15-11-30-19(21)23-15)24-25-20(26)31-12-17(27)22-14-7-5-13(6-8-14)18(28)29-4-2/h3,5-8,11H,1,4,9-10,12H2,2H3,(H2,21,23)(H,22,27)
InChIKeyJMNHDQNVPUOLIH-UHFFFAOYSA-N
XLogP3.00
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755957
ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
Methyl 4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073050
ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
ethyl 4-[({[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 667390
methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate
CID 1180341
ethyl 2-{[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 2064335
ethyl 4-({[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2201536
4-({[(4-allyl-5-{[(2-thienylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoic acid
CID 2212622
4-{2-[3-Pyridin-4-yl-5-(thiazol-2-ylcarbamoylmethylsulfanyl)-[1,2,4]triazol-1-yl]-acetylamino}-benzoic acid methyl ester
CID 3178012

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2064344) is ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is JMNHDQNVPUOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-3-9-26-16(10-15-11-30-19(21)23-15)24-25-20(26)31-12-17(27)22-14-7-5-13(6-8-14)18(28)29-4-2/h3,5-8,11H,1,4,9-10,12H2,2H3,(H2,21,23)(H,22,27).
What are the key properties of ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 458.57 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2064344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).