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

C22H19N7O4S2 — CID 3178012

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

methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate (PubChem CID 3178012) has the molecular formula C22H19N7O4S2 and a molecular weight of 509.57 g/mol. Its IUPAC name is methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate
• PubChem CID: 3178012
• Molecular Formula: C22H19N7O4S2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.09
• IUPAC Name: methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C22H19N7O4S2/c1-33-20(32)15-2-4-16(5-3-15)25-17(30)12-29-22(27-19(28-29)14-6-8-23-9-7-14)35-13-18(31)26-21-24-10-11-34-21/h2-11H,12-13H2,1H3,(H,25,30)(H,24,26,31)
• InChIKey: UIKVJQOEXPUPLX-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate (CID 3178012) is methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2nccs2)cc1.

What is the InChIKey of methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate?

The InChIKey is UIKVJQOEXPUPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S2/c1-33-20(32)15-2-4-16(5-3-15)25-17(30)12-29-22(27-19(28-29)14-6-8-23-9-7-14)35-13-18(31)26-21-24-10-11-34-21/h2-11H,12-13H2,1H3,(H,25,30)(H,24,26,31).

What are the key properties of methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate?

methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate has a molecular weight of 509.57 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3178012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).