methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C23H23ClN4O4S3 — CID 98404054

About methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 98404054) has the molecular formula C23H23ClN4O4S3 and a molecular weight of 551.12 g/mol. Its IUPAC name is methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
• PubChem CID: 98404054
• Molecular Formula: C23H23ClN4O4S3
• Molecular Weight: 551.12 g/mol
• Exact Mass: 550.06
• IUPAC Name: methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
• SMILES: COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H](CCSC)NC(=O)c3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C23H23ClN4O4S3/c1-32-21(31)15-9-7-14(8-10-15)13-34-23-28-27-22(35-23)26-20(30)18(11-12-33-2)25-19(29)16-5-3-4-6-17(16)24/h3-10,18H,11-13H2,1-2H3,(H,25,29)(H,26,27,30)/t18-/m1/s1
• InChIKey: SIDWEQXYSVXXEQ-GOSISDBHSA-N
• XLogP: 4.76
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.12
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The IUPAC name of methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 98404054) is methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

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

The canonical SMILES for methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H](CCSC)NC(=O)c3ccccc3Cl)s2)cc1.

What is the InChIKey of methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The InChIKey is SIDWEQXYSVXXEQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23ClN4O4S3/c1-32-21(31)15-9-7-14(8-10-15)13-34-23-28-27-22(35-23)26-20(30)18(11-12-33-2)25-19(29)16-5-3-4-6-17(16)24/h3-10,18H,11-13H2,1-2H3,(H,25,29)(H,26,27,30)/t18-/m1/s1.

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

methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 551.12 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 98404054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).