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

C23H18ClN3O4S — CID 3417693

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

7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3417693) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-propoxyphenyl)-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-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 3417693
• Molecular Formula: C23H18ClN3O4S
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.07
• IUPAC Name: 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1
• InChI: InChI=1S/C23H18ClN3O4S/c1-3-10-30-15-7-4-13(5-8-15)19-18-20(28)16-11-14(24)6-9-17(16)31-21(18)22(29)27(19)23-26-25-12(2)32-23/h4-9,11,19H,3,10H2,1-2H3
• InChIKey: JLZXPHVOGVEGDT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-propoxyphenyl)-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-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3417693) is 7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-propoxyphenyl)-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-(4-propoxyphenyl)-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-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1.

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

The InChIKey is JLZXPHVOGVEGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-3-10-30-15-7-4-13(5-8-15)19-18-20(28)16-11-14(24)6-9-17(16)31-21(18)22(29)27(19)23-26-25-12(2)32-23/h4-9,11,19H,3,10H2,1-2H3.

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

7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 467.93 g/mol, XLogP of 5.14, 5 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-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3417693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).