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

C35H25N3O5S — CID 18867415

IUPAC2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C34C(=O)N(Cc3ccc(C)cc3)c3ccccc34)sc2c1
InChIInChI=1S/C35H25N3O5S/c1-3-42-22-16-17-25-28(18-22)44-34(36-25)38-32(40)31-29(30(39)23-8-4-7-11-27(23)43-31)35(38)24-9-5-6-10-26(24)37(33(35)41)19-21-14-12-20(2)13-15-21/h4-18H,3,19H2,1-2H3
InChIKeyUEVVAULDAMVMQW-UHFFFAOYSA-N
MW599.67 g/mol
LogP6.56
Rot. Bonds5

About 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

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 (PubChem CID 18867415) has the molecular formula C35H25N3O5S and a molecular weight of 599.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18867415
Molecular FormulaC35H25N3O5S
Molecular Weight599.67 g/mol
Exact Mass599.15
IUPAC Name2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C34C(=O)N(Cc3ccc(C)cc3)c3ccccc34)sc2c1
InChIInChI=1S/C35H25N3O5S/c1-3-42-22-16-17-25-28(18-22)44-34(36-25)38-32(40)31-29(30(39)23-8-4-7-11-27(23)43-31)35(38)24-9-5-6-10-26(24)37(33(35)41)19-21-14-12-20(2)13-15-21/h4-18H,3,19H2,1-2H3
InChIKeyUEVVAULDAMVMQW-UHFFFAOYSA-N
XLogP6.56
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 56.56
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
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
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
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',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868733
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
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
ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
CID 18867412
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
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
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'-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C34C(=O)N(Cc3ccc(C)cc3)c3ccccc34)sc2c1.
What is the InChIKey of 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?
The InChIKey is UEVVAULDAMVMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O5S/c1-3-42-22-16-17-25-28(18-22)44-34(36-25)38-32(40)31-29(30(39)23-8-4-7-11-27(23)43-31)35(38)24-9-5-6-10-26(24)37(33(35)41)19-21-14-12-20(2)13-15-21/h4-18H,3,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 599.67 g/mol, XLogP of 6.56, 5 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'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).