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

C34H22ClN3O5S — CID 18867860

IUPAC1'-benzyl-7-chloro-2-(6-ethoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4C34C(=O)N(Cc3ccccc3)c3ccccc34)sc2c1
InChIInChI=1S/C34H22ClN3O5S/c1-2-42-21-13-14-24-27(17-21)44-33(36-24)38-31(40)30-28(29(39)22-16-20(35)12-15-26(22)43-30)34(38)23-10-6-7-11-25(23)37(32(34)41)18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3
InChIKeyDYCZWBHPUUYSDT-UHFFFAOYSA-N
MW620.09 g/mol
LogP6.91
Rot. Bonds5

About 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

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 (PubChem CID 18867860) has the molecular formula C34H22ClN3O5S and a molecular weight of 620.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-benzyl-7-chloro-2-(6-ethoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18867860
Molecular FormulaC34H22ClN3O5S
Molecular Weight620.09 g/mol
Exact Mass619.10
IUPAC Name1'-benzyl-7-chloro-2-(6-ethoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4C34C(=O)N(Cc3ccccc3)c3ccccc34)sc2c1
InChIInChI=1S/C34H22ClN3O5S/c1-2-42-21-13-14-24-27(17-21)44-33(36-24)38-31(40)30-28(29(39)22-16-20(35)12-15-26(22)43-30)34(38)23-10-6-7-11-25(23)37(32(34)41)18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3
InChIKeyDYCZWBHPUUYSDT-UHFFFAOYSA-N
XLogP6.91
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.09
LogP ≤ 56.91
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-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-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867415
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
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-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
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
ethyl 2-[7-chloro-1'-[(4-chlorophenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18867991
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2nc(N3C(=O)c4oc5ccc(Cl)cc5c(=O)c4C34C(=O)N(Cc3ccccc3)c3ccccc34)sc2c1.
What is the InChIKey of 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?
The InChIKey is DYCZWBHPUUYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22ClN3O5S/c1-2-42-21-13-14-24-27(17-21)44-33(36-24)38-31(40)30-28(29(39)22-16-20(35)12-15-26(22)43-30)34(38)23-10-6-7-11-25(23)37(32(34)41)18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 620.09 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18867860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).