methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C28H19N3O5S2 — CID 18818334

About methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18818334) has the molecular formula C28H19N3O5S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• PubChem CID: 18818334
• Molecular Formula: C28H19N3O5S2
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.08
• IUPAC Name: methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C28H19N3O5S2/c1-35-26(34)18-13-11-17(12-14-18)22-21-23(32)19-9-5-6-10-20(19)36-24(21)25(33)31(22)27-29-30-28(38-27)37-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3
• InChIKey: SAZRQFIZILAKLX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 102.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
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-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18818334) is methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

What is the InChIKey of methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The InChIKey is SAZRQFIZILAKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O5S2/c1-35-26(34)18-13-11-17(12-14-18)22-21-23(32)19-9-5-6-10-20(19)36-24(21)25(33)31(22)27-29-30-28(38-27)37-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3.

What are the key properties of methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 541.61 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18818334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).