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

C25H22ClN3O4S — CID 4704891

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

7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4704891) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4704891
• Molecular Formula: C25H22ClN3O4S
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.10
• IUPAC Name: 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1
• InChI: InChI=1S/C25H22ClN3O4S/c1-3-4-5-11-32-17-8-6-7-15(12-17)21-20-22(30)18-13-16(26)9-10-19(18)33-23(20)24(31)29(21)25-28-27-14(2)34-25/h6-10,12-13,21H,3-5,11H2,1-2H3
• InChIKey: OTBQZDOJZVROMB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4704891) is 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1.

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

The InChIKey is OTBQZDOJZVROMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-3-4-5-11-32-17-8-6-7-15(12-17)21-20-22(30)18-13-16(26)9-10-19(18)33-23(20)24(31)29(21)25-28-27-14(2)34-25/h6-10,12-13,21H,3-5,11H2,1-2H3.

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

7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 495.99 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4704891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).