2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C33H19ClFN3O4S — CID 18868399

About 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868399) has the molecular formula C33H19ClFN3O4S and a molecular weight of 608.05 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868399
• Molecular Formula: C33H19ClFN3O4S
• Molecular Weight: 608.05 g/mol
• Exact Mass: 607.08
• IUPAC Name: 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1ccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccc(F)cc4c2=O)C(=O)N3c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C33H19ClFN3O4S/c1-17-6-8-18(9-7-17)16-37-24-5-3-2-4-22(24)33(31(37)41)27-28(39)21-15-20(35)11-13-25(21)42-29(27)30(40)38(33)32-36-23-12-10-19(34)14-26(23)43-32/h2-15H,16H2,1H3
• InChIKey: YTZGINFSTSFQCP-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.05
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868399) is 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1ccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccc(F)cc4c2=O)C(=O)N3c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is YTZGINFSTSFQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19ClFN3O4S/c1-17-6-8-18(9-7-17)16-37-24-5-3-2-4-22(24)33(31(37)41)27-28(39)21-15-20(35)11-13-25(21)42-29(27)30(40)38(33)32-36-23-12-10-19(34)14-26(23)43-32/h2-15H,16H2,1H3.

What are the key properties of 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 608.05 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).