2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H21FN2O4S — CID 4892207

About 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4892207) has the molecular formula C28H21FN2O4S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4892207
• Molecular Formula: C28H21FN2O4S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.12
• IUPAC Name: 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(OC(C)C)cc1)N(c1nc2ccc(F)cc2s1)C3=O
• InChI: InChI=1S/C28H21FN2O4S/c1-14(2)34-18-8-5-16(6-9-18)24-23-25(32)19-12-15(3)4-11-21(19)35-26(23)27(33)31(24)28-30-20-10-7-17(29)13-22(20)36-28/h4-14,24H,1-3H3
• InChIKey: PYGPAUUBJQHNKM-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4892207) is 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(OC(C)C)cc1)N(c1nc2ccc(F)cc2s1)C3=O.

What is the InChIKey of 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PYGPAUUBJQHNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O4S/c1-14(2)34-18-8-5-16(6-9-18)24-23-25(32)19-12-15(3)4-11-21(19)35-26(23)27(33)31(24)28-30-20-10-7-17(29)13-22(20)36-28/h4-14,24H,1-3H3.

What are the key properties of 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 500.55 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4892207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).