2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H27FN2O4S — CID 4708421

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4708421) has the molecular formula C28H27FN2O4S and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4708421
• Molecular Formula: C28H27FN2O4S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1
• InChI: InChI=1S/C28H27FN2O4S/c1-4-5-6-7-14-34-20-11-8-18(9-12-20)24-23-25(32)21-15-19(29)10-13-22(21)35-26(23)27(33)31(24)28-30-16(2)17(3)36-28/h8-13,15,24H,4-7,14H2,1-3H3
• InChIKey: VHQLNOAOALFOSB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4708421) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1.

What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is VHQLNOAOALFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4S/c1-4-5-6-7-14-34-20-11-8-18(9-12-20)24-23-25(32)21-15-19(29)10-13-22(21)35-26(23)27(33)31(24)28-30-16(2)17(3)36-28/h8-13,15,24H,4-7,14H2,1-3H3.

What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 506.60 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4708421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).