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

C33H21ClN4O4S2 — CID 18867729

About 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

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 (PubChem CID 18867729) has the molecular formula C33H21ClN4O4S2 and a molecular weight of 637.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 18867729
• Molecular Formula: C33H21ClN4O4S2
• Molecular Weight: 637.14 g/mol
• Exact Mass: 636.07
• IUPAC Name: 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
• SMILES: CCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C33H21ClN4O4S2/c1-2-37-24-13-6-5-12-23(24)33(30(37)41)26-27(39)22-16-20(34)14-15-25(22)42-28(26)29(40)38(33)31-35-36-32(44-31)43-17-19-10-7-9-18-8-3-4-11-21(18)19/h3-16H,2,17H2,1H3
• InChIKey: PTQQEWMTGUXCCX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.14
LogP ≤ 5	7.01
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'-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of 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?

The InChIKey is PTQQEWMTGUXCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClN4O4S2/c1-2-37-24-13-6-5-12-23(24)33(30(37)41)26-27(39)22-16-20(34)14-15-25(22)42-28(26)29(40)38(33)31-35-36-32(44-31)43-17-19-10-7-9-18-8-3-4-11-21(18)19/h3-16H,2,17H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 637.14 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 18867729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).