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

C22H27N5O5S3 — CID 23407418

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

propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23407418) has the molecular formula C22H27N5O5S3 and a molecular weight of 537.69 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 23407418
• Molecular Formula: C22H27N5O5S3
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.12
• IUPAC Name: propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OC(C)C)s1
• InChI: InChI=1S/C22H27N5O5S3/c1-6-27-17(12-35(30,31)16-9-7-14(4)8-10-16)25-26-22(27)33-11-18(28)24-21-23-15(5)19(34-21)20(29)32-13(2)3/h7-10,13H,6,11-12H2,1-5H3,(H,23,24,28)
• InChIKey: DRDTXZARPKQLOH-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 133.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 23407418) is propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OC(C)C)s1.

What is the InChIKey of propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is DRDTXZARPKQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S3/c1-6-27-17(12-35(30,31)16-9-7-14(4)8-10-16)25-26-22(27)33-11-18(28)24-21-23-15(5)19(34-21)20(29)32-13(2)3/h7-10,13H,6,11-12H2,1-5H3,(H,23,24,28).

What are the key properties of propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 537.69 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23407418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).