1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H20ClN3O3S2 — CID 18818978

About 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18818978) has the molecular formula C28H20ClN3O3S2 and a molecular weight of 546.07 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18818978
• Molecular Formula: C28H20ClN3O3S2
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.06
• IUPAC Name: 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C3c3cccc(Cl)c3)s2)cc1
• InChI: InChI=1S/C28H20ClN3O3S2/c1-15-6-9-17(10-7-15)14-36-28-31-30-27(37-28)32-23(18-4-3-5-19(29)13-18)22-24(33)20-12-16(2)8-11-21(20)35-25(22)26(32)34/h3-13,23H,14H2,1-2H3
• InChIKey: XHSRLOLPUSUWDB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 76.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18818978) is 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C3c3cccc(Cl)c3)s2)cc1.

What is the InChIKey of 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is XHSRLOLPUSUWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O3S2/c1-15-6-9-17(10-7-15)14-36-28-31-30-27(37-28)32-23(18-4-3-5-19(29)13-18)22-24(33)20-12-16(2)8-11-21(20)35-25(22)26(32)34/h3-13,23H,14H2,1-2H3.

What are the key properties of 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 546.07 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18818978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).