ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate

C24H23N5O4S2 — CID 5275480

IUPACethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnc(C(C)Oc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C24H23N5O4S2/c1-3-32-22(31)19-14-34-23(25-19)26-20(30)15-35-24-28-27-21(29(24)17-10-6-4-7-11-17)16(2)33-18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3,(H,25,26,30)
InChIKeyKAIIXOJXZAWUGP-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.77
Rot. Bonds10

About ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 5275480) has the molecular formula C24H23N5O4S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID5275480
Molecular FormulaC24H23N5O4S2
Molecular Weight509.61 g/mol
Exact Mass509.12
IUPAC Nameethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnc(C(C)Oc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C24H23N5O4S2/c1-3-32-22(31)19-14-34-23(25-19)26-20(30)15-35-24-28-27-21(29(24)17-10-6-4-7-11-17)16(2)33-18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3,(H,25,26,30)
InChIKeyKAIIXOJXZAWUGP-UHFFFAOYSA-N
XLogP4.77
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-{2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 646280
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 648493
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651199
2-{2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 652258
N-Cyclohexyl-2-{5-[2-(4-ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1165864
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N,N-diethyl-acetamide
CID 1165874
2-({5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylpropanamide
CID 2961202
2-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189490
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189438
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-phenoxymethyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645998
2-{2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189459
N-(4-methyl-1,3-thiazol-2-yl)-2-{[5-(1-phenoxyethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 5275479

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate (CID 5275480) is ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnc(C(C)Oc3ccccc3)n2-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KAIIXOJXZAWUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S2/c1-3-32-22(31)19-14-34-23(25-19)26-20(30)15-35-24-28-27-21(29(24)17-10-6-4-7-11-17)16(2)33-18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3,(H,25,26,30).
What are the key properties of ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5275480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).