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

C22H27N5O3S3 — CID 21013182

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

2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 21013182) has the molecular formula C22H27N5O3S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 21013182
• Molecular Formula: C22H27N5O3S3
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.13
• IUPAC Name: 2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: Cc1ccc(SCc2nnc(SCC(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)n2C)cc1
• InChI: InChI=1S/C22H27N5O3S3/c1-13(2)10-30-20(29)19-15(4)23-21(33-19)24-18(28)12-32-22-26-25-17(27(22)5)11-31-16-8-6-14(3)7-9-16/h6-9,13H,10-12H2,1-5H3,(H,23,24,28)
• InChIKey: IBQFUCSFAWBNGI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 21013182) is 2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is Cc1ccc(SCc2nnc(SCC(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)n2C)cc1.

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

The InChIKey is IBQFUCSFAWBNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S3/c1-13(2)10-30-20(29)19-15(4)23-21(33-19)24-18(28)12-32-22-26-25-17(27(22)5)11-31-16-8-6-14(3)7-9-16/h6-9,13H,10-12H2,1-5H3,(H,23,24,28).

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

2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 505.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21013182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).