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

C28H18ClN3O5S — CID 18867715

IUPAC7-chloro-1'-ethyl-2-(6-methoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nc2ccc(OC)cc2s1
InChIInChI=1S/C28H18ClN3O5S/c1-3-31-19-7-5-4-6-17(19)28(26(31)35)22-23(33)16-12-14(29)8-11-20(16)37-24(22)25(34)32(28)27-30-18-10-9-15(36-2)13-21(18)38-27/h4-13H,3H2,1-2H3
InChIKeyOLAXLLWGNWMPPL-UHFFFAOYSA-N
MW543.99 g/mol
LogP5.34
Rot. Bonds3

About 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

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 (PubChem CID 18867715) has the molecular formula C28H18ClN3O5S and a molecular weight of 543.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-chloro-1'-ethyl-2-(6-methoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18867715
Molecular FormulaC28H18ClN3O5S
Molecular Weight543.99 g/mol
Exact Mass543.07
IUPAC Name7-chloro-1'-ethyl-2-(6-methoxy-1,3-benzothiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nc2ccc(OC)cc2s1
InChIInChI=1S/C28H18ClN3O5S/c1-3-31-19-7-5-4-6-17(19)28(26(31)35)22-23(33)16-12-14(29)8-11-20(16)37-24(22)25(34)32(28)27-30-18-10-9-15(36-2)13-21(18)38-27/h4-13H,3H2,1-2H3
InChIKeyOLAXLLWGNWMPPL-UHFFFAOYSA-N
XLogP5.34
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.99
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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'-[(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-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
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-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-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'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867415
7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867786
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-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nc2ccc(OC)cc2s1.
What is the InChIKey of 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?
The InChIKey is OLAXLLWGNWMPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN3O5S/c1-3-31-19-7-5-4-6-17(19)28(26(31)35)22-23(33)16-12-14(29)8-11-20(16)37-24(22)25(34)32(28)27-30-18-10-9-15(36-2)13-21(18)38-27/h4-13H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 543.99 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18867715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).