7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H27ClN2O4S — CID 78256176

About 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78256176) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 78256176
• Molecular Formula: C25H27ClN2O4S
• Molecular Weight: 487.02 g/mol
• Exact Mass: 486.14
• IUPAC Name: 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCOc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2c2nc(C)c(C)s2)cc1
• InChI: InChI=1S/C25H27ClN2O4S/c1-4-11-31-17-8-5-15(6-9-17)21-20-22(29)18-12-16(26)7-10-19(18)32-23(20)24(30)28(21)25-27-13(2)14(3)33-25/h5-6,8-9,16,18-19,21H,4,7,10-12H2,1-3H3
• InChIKey: FJXCWMSGSPUPKK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78256176) is 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2c2nc(C)c(C)s2)cc1.

What is the InChIKey of 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is FJXCWMSGSPUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-4-11-31-17-8-5-15(6-9-17)21-20-22(29)18-12-16(26)7-10-19(18)32-23(20)24(30)28(21)25-27-13(2)14(3)33-25/h5-6,8-9,16,18-19,21H,4,7,10-12H2,1-3H3.

What are the key properties of 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 487.02 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78256176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).