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

C20H11Cl2N3O3S2 — CID 34318341

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

(1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 34318341) has the molecular formula C20H11Cl2N3O3S2 and a molecular weight of 476.37 g/mol. Its IUPAC name is (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 34318341
• Molecular Formula: C20H11Cl2N3O3S2
• Molecular Weight: 476.37 g/mol
• Exact Mass: 474.96
• IUPAC Name: (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CSc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C20H11Cl2N3O3S2/c1-29-20-24-23-19(30-20)25-15(9-2-4-10(21)5-3-9)14-16(26)12-8-11(22)6-7-13(12)28-17(14)18(25)27/h2-8,15H,1H3/t15-/m0/s1
• InChIKey: NCOLARICHOVXKL-HNNXBMFYSA-N
• XLogP: 5.42
• TPSA: 76.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	5.42
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 (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 34318341) is (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1.

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

The InChIKey is NCOLARICHOVXKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O3S2/c1-29-20-24-23-19(30-20)25-15(9-2-4-10(21)5-3-9)14-16(26)12-8-11(22)6-7-13(12)28-17(14)18(25)27/h2-8,15H,1H3/t15-/m0/s1.

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

(1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 476.37 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 34318341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).