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

C29H18ClN3O4S — CID 18868800

About 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

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 (PubChem CID 18868800) has the molecular formula C29H18ClN3O4S and a molecular weight of 540.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 18868800
• Molecular Formula: C29H18ClN3O4S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.07
• IUPAC Name: 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
• SMILES: C=CCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C29H18ClN3O4S/c1-3-12-32-20-7-5-4-6-18(20)29(27(32)36)23-24(34)17-13-15(2)8-11-21(17)37-25(23)26(35)33(29)28-31-19-10-9-16(30)14-22(19)38-28/h3-11,13-14H,1,12H2,2H3
• InChIKey: DFDTUFWIVIGZRK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is DFDTUFWIVIGZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClN3O4S/c1-3-12-32-20-7-5-4-6-18(20)29(27(32)36)23-24(34)17-13-15(2)8-11-21(17)37-25(23)26(35)33(29)28-31-19-10-9-16(30)14-22(19)38-28/h3-11,13-14H,1,12H2,2H3.

What are the key properties of 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?

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 has a molecular weight of 540.00 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 18868800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).