2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione

C24H12N2S4 — CID 168735921

About 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione

2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione (PubChem CID 168735921) has the molecular formula C24H12N2S4 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione.

Molecular Properties

• Compound Name: 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
• PubChem CID: 168735921
• Molecular Formula: C24H12N2S4
• Molecular Weight: 456.64 g/mol
• Exact Mass: 455.99
• IUPAC Name: 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
• SMILES: S=C1C(=Cc2nc3sc(-c4ccccc4)nc3s2)C(=S)c2cc3ccccc3cc21
• InChI: InChI=1S/C24H12N2S4/c27-20-16-10-14-8-4-5-9-15(14)11-17(16)21(28)18(20)12-19-25-23-24(29-19)26-22(30-23)13-6-2-1-3-7-13/h1-12H
• InChIKey: HNSSMPVREIGSKY-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 25.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', '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 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?

The IUPAC name of 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione (CID 168735921) is 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione.

What is the SMILES notation for 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?

The canonical SMILES for 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione is S=C1C(=Cc2nc3sc(-c4ccccc4)nc3s2)C(=S)c2cc3ccccc3cc21.

What is the InChIKey of 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?

The InChIKey is HNSSMPVREIGSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2S4/c27-20-16-10-14-8-4-5-9-15(14)11-17(16)21(28)18(20)12-19-25-23-24(29-19)26-22(30-23)13-6-2-1-3-7-13/h1-12H.

What are the key properties of 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?

2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione has a molecular weight of 456.64 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione is sourced from PubChem (CID 168735921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).