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

C34H21ClFN3O4S — CID 18868177

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

7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868177) has the molecular formula C34H21ClFN3O4S and a molecular weight of 622.08 g/mol. Its IUPAC name is 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868177
• Molecular Formula: C34H21ClFN3O4S
• Molecular Weight: 622.08 g/mol
• Exact Mass: 621.09
• IUPAC Name: 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4C34C(=O)N(Cc3ccccc3F)c3ccccc34)sc2c1
• InChI: InChI=1S/C34H21ClFN3O4S/c1-17-13-18(2)28-26(14-17)44-33(37-28)39-31(41)30-27(29(40)21-15-20(35)11-12-25(21)43-30)34(39)22-8-4-6-10-24(22)38(32(34)42)16-19-7-3-5-9-23(19)36/h3-15H,16H2,1-2H3
• InChIKey: DTFVTQANJJXTCM-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.08
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868177) is 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4C34C(=O)N(Cc3ccccc3F)c3ccccc34)sc2c1.

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

The InChIKey is DTFVTQANJJXTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21ClFN3O4S/c1-17-13-18(2)28-26(14-17)44-33(37-28)39-31(41)30-27(29(40)21-15-20(35)11-12-25(21)43-30)34(39)22-8-4-6-10-24(22)38(32(34)42)16-19-7-3-5-9-23(19)36/h3-15H,16H2,1-2H3.

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

7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 622.08 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).