6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C36H26N4O4S2 — CID 18869649

About 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869649) has the molecular formula C36H26N4O4S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18869649
• Molecular Formula: C36H26N4O4S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.14
• IUPAC Name: 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-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(oc3cc(C)c(C)cc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C36H26N4O4S2/c1-4-16-39-27-15-8-7-14-26(27)36(33(39)43)29-30(41)25-17-20(2)21(3)18-28(25)44-31(29)32(42)40(36)34-37-38-35(46-34)45-19-23-12-9-11-22-10-5-6-13-24(22)23/h4-15,17-18H,1,16,19H2,2-3H3
• InChIKey: OCNVSJFIQOCEFM-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869649) is 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-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(oc3cc(C)c(C)cc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is OCNVSJFIQOCEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O4S2/c1-4-16-39-27-15-8-7-14-26(27)36(33(39)43)29-30(41)25-17-20(2)21(3)18-28(25)44-31(29)32(42)40(36)34-37-38-35(46-34)45-19-23-12-9-11-22-10-5-6-13-24(22)23/h4-15,17-18H,1,16,19H2,2-3H3.

What are the key properties of 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 642.76 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).