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

C35H24ClN3O4S — CID 18868087

About 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)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-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868087) has the molecular formula C35H24ClN3O4S and a molecular weight of 618.11 g/mol. Its IUPAC name is 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)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-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868087
• Molecular Formula: C35H24ClN3O4S
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.12
• IUPAC Name: 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)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(Cc3ccccc3C)c3ccccc34)sc2c1
• InChI: InChI=1S/C35H24ClN3O4S/c1-18-14-20(3)29-27(15-18)44-34(37-29)39-32(41)31-28(30(40)23-16-22(36)12-13-26(23)43-31)35(39)24-10-6-7-11-25(24)38(33(35)42)17-21-9-5-4-8-19(21)2/h4-16H,17H2,1-3H3
• InChIKey: KPNSRTXPQTUVRP-UHFFFAOYSA-N
• XLogP: 7.43
• 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	618.11
LogP ≤ 5	7.43
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-methylphenyl)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-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868087) is 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)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-methylphenyl)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-methylphenyl)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(Cc3ccccc3C)c3ccccc34)sc2c1.

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

The InChIKey is KPNSRTXPQTUVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClN3O4S/c1-18-14-20(3)29-27(15-18)44-34(37-29)39-32(41)31-28(30(40)23-16-22(36)12-13-26(23)43-31)35(39)24-10-6-7-11-25(24)38(33(35)42)17-21-9-5-4-8-19(21)2/h4-16H,17H2,1-3H3.

What are the key properties of 7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)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-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 618.11 g/mol, XLogP of 7.43, 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-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).