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

C29H18ClN3O5S — CID 18867815

About 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

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 (PubChem CID 18867815) has the molecular formula C29H18ClN3O5S and a molecular weight of 556.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 18867815
• Molecular Formula: C29H18ClN3O5S
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.07
• IUPAC Name: 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
• SMILES: C=CCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C29H18ClN3O5S/c1-3-12-32-20-7-5-4-6-18(20)29(27(32)36)23-24(34)17-13-15(30)8-11-21(17)38-25(23)26(35)33(29)28-31-19-10-9-16(37-2)14-22(19)39-28/h3-11,13-14H,1,12H2,2H3
• InChIKey: QROABCPEBSMUMV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nc2ccc(OC)cc2s1.

What is the InChIKey of 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?

The InChIKey is QROABCPEBSMUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClN3O5S/c1-3-12-32-20-7-5-4-6-18(20)29(27(32)36)23-24(34)17-13-15(30)8-11-21(17)38-25(23)26(35)33(29)28-31-19-10-9-16(37-2)14-22(19)39-28/h3-11,13-14H,1,12H2,2H3.

What are the key properties of 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?

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 has a molecular weight of 556.00 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 18867815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).