1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C35H25N3O4S — CID 18868847

IUPAC1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(Cc3ccccc3)c3ccccc34)sc2c1
InChIInChI=1S/C35H25N3O4S/c1-19-13-14-26-23(16-19)30(39)28-31(42-26)32(40)38(34-36-29-21(3)15-20(2)17-27(29)43-34)35(28)24-11-7-8-12-25(24)37(33(35)41)18-22-9-5-4-6-10-22/h4-17H,18H2,1-3H3
InChIKeyFAJQJMXRQCHVGH-UHFFFAOYSA-N
MW583.67 g/mol
LogP6.78
Rot. Bonds3

About 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868847) has the molecular formula C35H25N3O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18868847
Molecular FormulaC35H25N3O4S
Molecular Weight583.67 g/mol
Exact Mass583.16
IUPAC Name1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(Cc3ccccc3)c3ccccc34)sc2c1
InChIInChI=1S/C35H25N3O4S/c1-19-13-14-26-23(16-19)30(39)28-31(42-26)32(40)38(34-36-29-21(3)15-20(2)17-27(29)43-34)35(28)24-11-7-8-12-25(24)37(33(35)41)18-22-9-5-4-6-10-22/h4-17H,18H2,1-3H3
InChIKeyFAJQJMXRQCHVGH-UHFFFAOYSA-N
XLogP6.78
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867418
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
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
2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868895
7-methyl-1'-[(4-methylphenyl)methyl]-2-(1,3-thiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868882
1'-[(4-chlorophenyl)methyl]-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868979
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
6,7-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869908
1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868988
2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868900
2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868898
1'-benzyl-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869672

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868847) is 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(Cc3ccccc3)c3ccccc34)sc2c1.
What is the InChIKey of 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is FAJQJMXRQCHVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O4S/c1-19-13-14-26-23(16-19)30(39)28-31(42-26)32(40)38(34-36-29-21(3)15-20(2)17-27(29)43-34)35(28)24-11-7-8-12-25(24)37(33(35)41)18-22-9-5-4-6-10-22/h4-17H,18H2,1-3H3.
What are the key properties of 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 583.67 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).