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

C29H21N3O5S — CID 18868733

IUPAC2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(C)c3ccccc34)sc2c1
InChIInChI=1S/C29H21N3O5S/c1-4-36-16-10-11-19-22(14-16)38-28(30-19)32-26(34)25-23(24(33)17-13-15(2)9-12-21(17)37-25)29(32)18-7-5-6-8-20(18)31(3)27(29)35/h5-14H,4H2,1-3H3
InChIKeyJABXSVBIICVFEW-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.99
Rot. Bonds3

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

2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868733) has the molecular formula C29H21N3O5S and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18868733
Molecular FormulaC29H21N3O5S
Molecular Weight523.57 g/mol
Exact Mass523.12
IUPAC Name2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(C)c3ccccc34)sc2c1
InChIInChI=1S/C29H21N3O5S/c1-4-36-16-10-11-19-22(14-16)38-28(30-19)32-26(34)25-23(24(33)17-13-15(2)9-12-21(17)37-25)29(32)18-7-5-6-8-20(18)31(3)27(29)35/h5-14H,4H2,1-3H3
InChIKeyJABXSVBIICVFEW-UHFFFAOYSA-N
XLogP4.99
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-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
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
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'-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-(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
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-chloro-1,3-benzothiazol-2-yl)-7-methyl-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868800
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 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) is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C34C(=O)N(C)c3ccccc34)sc2c1.
What is the InChIKey of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is JABXSVBIICVFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5S/c1-4-36-16-10-11-19-22(14-16)38-28(30-19)32-26(34)25-23(24(33)17-13-15(2)9-12-21(17)37-25)29(32)18-7-5-6-8-20(18)31(3)27(29)35/h5-14H,4H2,1-3H3.
What are the key properties of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 523.57 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).