methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C24H22N4O3S3 — CID 2422036

About methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 2422036) has the molecular formula C24H22N4O3S3 and a molecular weight of 510.67 g/mol. Its IUPAC name is methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
• PubChem CID: 2422036
• Molecular Formula: C24H22N4O3S3
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.09
• IUPAC Name: methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
• SMILES: COC(=O)c1ccc(CSc2nnc(NC(=O)Cc3sc(C)nc3-c3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C24H22N4O3S3/c1-14-4-8-17(9-5-14)21-19(33-15(2)25-21)12-20(29)26-23-27-28-24(34-23)32-13-16-6-10-18(11-7-16)22(30)31-3/h4-11H,12-13H2,1-3H3,(H,26,27,29)
• InChIKey: VNPBHLJVGJGVBB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The IUPAC name of methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 2422036) is methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

What is the SMILES notation for methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The canonical SMILES for methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)Cc3sc(C)nc3-c3ccc(C)cc3)s2)cc1.

What is the InChIKey of methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The InChIKey is VNPBHLJVGJGVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S3/c1-14-4-8-17(9-5-14)21-19(33-15(2)25-21)12-20(29)26-23-27-28-24(34-23)32-13-16-6-10-18(11-7-16)22(30)31-3/h4-11H,12-13H2,1-3H3,(H,26,27,29).

What are the key properties of methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 510.67 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2422036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).