2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C29H21N3O5S — CID 18869557

IUPAC2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCOc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(C)c3ccccc34)sc2c1
InChIInChI=1S/C29H21N3O5S/c1-14-11-17-21(12-15(14)2)37-25-23(24(17)33)29(18-7-5-6-8-20(18)31(3)27(29)35)32(26(25)34)28-30-19-10-9-16(36-4)13-22(19)38-28/h5-13H,1-4H3
InChIKeyOJVRDMWDJSDGMW-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.91
Rot. Bonds2

About 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869557) has the molecular formula C29H21N3O5S and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18869557
Molecular FormulaC29H21N3O5S
Molecular Weight523.57 g/mol
Exact Mass523.12
IUPAC Name2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCOc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(C)c3ccccc34)sc2c1
InChIInChI=1S/C29H21N3O5S/c1-14-11-17-21(12-15(14)2)37-25-23(24(17)33)29(18-7-5-6-8-20(18)31(3)27(29)35)32(26(25)34)28-30-19-10-9-16(36-4)13-22(19)38-28/h5-13H,1-4H3
InChIKeyOJVRDMWDJSDGMW-UHFFFAOYSA-N
XLogP4.91
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1'-[(2-fluorophenyl)methyl]-2-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869995
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868733
7-chloro-1'-ethyl-2-(6-methoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867715
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869771
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
7-chloro-2-(6-methoxy-1,3-benzothiazol-2-yl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867815
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867415
1'-benzyl-7-chloro-2-(6-ethoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867860
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
1'-benzyl-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-fluorospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868353
2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869630
ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18868234

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869557) is 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is COc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(C)c3ccccc34)sc2c1.
What is the InChIKey of 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is OJVRDMWDJSDGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5S/c1-14-11-17-21(12-15(14)2)37-25-23(24(17)33)29(18-7-5-6-8-20(18)31(3)27(29)35)32(26(25)34)28-30-19-10-9-16(36-4)13-22(19)38-28/h5-13H,1-4H3.
What are the key properties of 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 523.57 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-benzothiazol-2-yl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).