2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C27H13NO2S2 — CID 168735767

IUPAC2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(C#Cc4ccccc4)cc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C27H13NO2S2/c29-25-20-12-17-8-4-5-9-18(17)13-21(20)26(30)22(25)15-24-28-27-23(32-24)14-19(31-27)11-10-16-6-2-1-3-7-16/h1-9,12-15H
InChIKeyDCVNQHQZOOFWDO-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.37
Rot. Bonds1

About 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735767) has the molecular formula C27H13NO2S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735767
Molecular FormulaC27H13NO2S2
Molecular Weight447.54 g/mol
Exact Mass447.04
IUPAC Name2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(C#Cc4ccccc4)cc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C27H13NO2S2/c29-25-20-12-17-8-4-5-9-18(17)13-21(20)26(30)22(25)15-24-28-27-23(32-24)14-19(31-27)11-10-16-6-2-1-3-7-16/h1-9,12-15H
InChIKeyDCVNQHQZOOFWDO-UHFFFAOYSA-N
XLogP6.37
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735767) is 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(C#Cc4ccccc4)cc3s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is DCVNQHQZOOFWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13NO2S2/c29-25-20-12-17-8-4-5-9-18(17)13-21(20)26(30)22(25)15-24-28-27-23(32-24)14-19(31-27)11-10-16-6-2-1-3-7-16/h1-9,12-15H.
What are the key properties of 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 447.54 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).