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

C32H19ClN4O4S2 — CID 18867760

About 7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867760) has the molecular formula C32H19ClN4O4S2 and a molecular weight of 623.12 g/mol. Its IUPAC name is 7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867760
• Molecular Formula: C32H19ClN4O4S2
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.05
• IUPAC Name: 7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C32H19ClN4O4S2/c1-36-23-12-5-4-11-22(23)32(29(36)40)25-26(38)21-15-19(33)13-14-24(21)41-27(25)28(39)37(32)30-34-35-31(43-30)42-16-18-9-6-8-17-7-2-3-10-20(17)18/h2-15H,16H2,1H3
• InChIKey: MHCZEWVKTZMWGZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-chloro-1'-methyl-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 18867760) is 7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1.

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

The InChIKey is MHCZEWVKTZMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClN4O4S2/c1-36-23-12-5-4-11-22(23)32(29(36)40)25-26(38)21-15-19(33)13-14-24(21)41-27(25)28(39)37(32)30-34-35-31(43-30)42-16-18-9-6-8-17-7-2-3-10-20(17)18/h2-15H,16H2,1H3.

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

7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 623.12 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1'-methyl-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).