2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H21N3O4S — CID 2948130

About 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2948130) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2948130
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1
• InChI: InChI=1S/C25H21N3O4S/c1-4-13-31-16-11-9-15(10-12-16)20-19-21(29)17-7-5-6-8-18(17)32-22(19)24(30)28(20)25-27-26-23(33-25)14(2)3/h4-12,14,20H,1,13H2,2-3H3
• InChIKey: XUEKFAPKOHSNMQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2948130) is 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1.

What is the InChIKey of 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is XUEKFAPKOHSNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-4-13-31-16-11-9-15(10-12-16)20-19-21(29)17-7-5-6-8-18(17)32-22(19)24(30)28(20)25-27-26-23(33-25)14(2)3/h4-12,14,20H,1,13H2,2-3H3.

What are the key properties of 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 459.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2948130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).