methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C28H24N4O5S3 — CID 3662218

About methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 3662218) has the molecular formula C28H24N4O5S3 and a molecular weight of 592.72 g/mol. Its IUPAC name is methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
• PubChem CID: 3662218
• Molecular Formula: C28H24N4O5S3
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.09
• IUPAC Name: methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
• SMILES: COC(=O)c1ccc(CSc2nnc(NC(=O)C=Cc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)s2)cc1
• InChI: InChI=1S/C28H24N4O5S3/c1-37-26(34)22-11-6-20(7-12-22)18-38-28-31-30-27(39-28)29-25(33)15-10-19-8-13-23(14-9-19)40(35,36)32-17-16-21-4-2-3-5-24(21)32/h2-15H,16-18H2,1H3,(H,29,30,33)
• InChIKey: XGNQFYDUPLOGBU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The IUPAC name of methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 3662218) is methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

What is the SMILES notation for methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The canonical SMILES for methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)C=Cc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)s2)cc1.

What is the InChIKey of methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

The InChIKey is XGNQFYDUPLOGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S3/c1-37-26(34)22-11-6-20(7-12-22)18-38-28-31-30-27(39-28)29-25(33)15-10-19-8-13-23(14-9-19)40(35,36)32-17-16-21-4-2-3-5-24(21)32/h2-15H,16-18H2,1H3,(H,29,30,33).

What are the key properties of methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?

methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 592.72 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 3662218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).