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

C25H13NS4 — CID 168736175

IUPAC2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
SMILESS=C1C(=Cc2nc3sc(-c4ccccc4)cc3s2)C(=S)c2cc3ccccc3cc21
InChIInChI=1S/C25H13NS4/c27-23-17-10-15-8-4-5-9-16(15)11-18(17)24(28)19(23)12-22-26-25-21(29-22)13-20(30-25)14-6-2-1-3-7-14/h1-13H
InChIKeyAORRWZNHEUYYBO-UHFFFAOYSA-N
MW455.65 g/mol
LogP7.71
Rot. Bonds2

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

2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione (PubChem CID 168736175) has the molecular formula C25H13NS4 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione.

Molecular Properties

Compound Name2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
PubChem CID168736175
Molecular FormulaC25H13NS4
Molecular Weight455.65 g/mol
Exact Mass454.99
IUPAC Name2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
SMILESS=C1C(=Cc2nc3sc(-c4ccccc4)cc3s2)C(=S)c2cc3ccccc3cc21
InChIInChI=1S/C25H13NS4/c27-23-17-10-15-8-4-5-9-16(15)11-18(17)24(28)19(23)12-22-26-25-21(29-22)13-20(30-25)14-6-2-1-3-7-14/h1-13H
InChIKeyAORRWZNHEUYYBO-UHFFFAOYSA-N
XLogP7.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?
The IUPAC name of 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione (CID 168736175) is 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione.
What is the SMILES notation for 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?
The canonical SMILES for 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione is S=C1C(=Cc2nc3sc(-c4ccccc4)cc3s2)C(=S)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?
The InChIKey is AORRWZNHEUYYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13NS4/c27-23-17-10-15-8-4-5-9-16(15)11-18(17)24(28)19(23)12-22-26-25-21(29-22)13-20(30-25)14-6-2-1-3-7-14/h1-13H.
What are the key properties of 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?
2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione has a molecular weight of 455.65 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione is sourced from PubChem (CID 168736175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).