(5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one

C24H22N6OS3 — CID 58644570

About (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one

(5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one (PubChem CID 58644570) has the molecular formula C24H22N6OS3 and a molecular weight of 506.68 g/mol. Its IUPAC name is (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one
• PubChem CID: 58644570
• Molecular Formula: C24H22N6OS3
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.10
• IUPAC Name: (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one
• SMILES: Nc1cccc2ccc(-c3csc(/C=C4\SC(=S)N(CCCCCc5nn[nH]n5)C4=O)c3)cc12
• InChI: InChI=1S/C24H22N6OS3/c25-20-6-4-5-15-8-9-16(12-19(15)20)17-11-18(33-14-17)13-21-23(31)30(24(32)34-21)10-3-1-2-7-22-26-28-29-27-22/h4-6,8-9,11-14H,1-3,7,10,25H2,(H,26,27,28,29)/b21-13-
• InChIKey: KNGRKIANKATLQO-BKUYFWCQSA-N
• XLogP: 5.28
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one (CID 58644570) is (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one is Nc1cccc2ccc(-c3csc(/C=C4\SC(=S)N(CCCCCc5nn[nH]n5)C4=O)c3)cc12.

What is the InChIKey of (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one?

The InChIKey is KNGRKIANKATLQO-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H22N6OS3/c25-20-6-4-5-15-8-9-16(12-19(15)20)17-11-18(33-14-17)13-21-23(31)30(24(32)34-21)10-3-1-2-7-22-26-28-29-27-22/h4-6,8-9,11-14H,1-3,7,10,25H2,(H,26,27,28,29)/b21-13-.

What are the key properties of (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one?

(5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one has a molecular weight of 506.68 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(8-aminonaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58644570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).