ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H20N8O3S2 — CID 3184400

IUPACethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C
InChIInChI=1S/C19H20N8O3S2/c1-4-30-17(29)16-11(2)20-18(32-16)21-15(28)10-31-19-24-23-14(26(19)3)9-27-13-8-6-5-7-12(13)22-25-27/h5-8H,4,9-10H2,1-3H3,(H,20,21,28)
InChIKeyBINRAUMTTVQCNI-UHFFFAOYSA-N
MW472.56 g/mol
LogP2.28
Rot. Bonds8

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

ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3184400) has the molecular formula C19H20N8O3S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3184400
Molecular FormulaC19H20N8O3S2
Molecular Weight472.56 g/mol
Exact Mass472.11
IUPAC Nameethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C
InChIInChI=1S/C19H20N8O3S2/c1-4-30-17(29)16-11(2)20-18(32-16)21-15(28)10-31-19-24-23-14(26(19)3)9-27-13-8-6-5-7-12(13)22-25-27/h5-8H,4,9-10H2,1-3H3,(H,20,21,28)
InChIKeyBINRAUMTTVQCNI-UHFFFAOYSA-N
XLogP2.28
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

ethyl 2-({2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3238672
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 649609
2-[2-(3-Cyclohexyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 650946
ethyl 4-methyl-2-({[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CID 3236416
ethyl 4-methyl-2-[(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-1,3-thiazole-5-carboxylate
CID 3240654
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid ethyl ester
CID 3214218
ethyl 2-{[2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 2916341
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 3184407
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid methyl ester
CID 3214217
ethyl 2-({[(5-isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3239788
ethyl 4-methyl-2-[(2-{[5-(propan-2-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-1,3-thiazole-5-carboxylate
CID 6418271
Ethyl 2-(1-ethylbenzimidazol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 51032685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3184400) is ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C.
What is the InChIKey of ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BINRAUMTTVQCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3S2/c1-4-30-17(29)16-11(2)20-18(32-16)21-15(28)10-31-19-24-23-14(26(19)3)9-27-13-8-6-5-7-12(13)22-25-27/h5-8H,4,9-10H2,1-3H3,(H,20,21,28).
What are the key properties of ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3184400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).