(6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one

C15H13NOS — CID 166225079

IUPAC(6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1/C(=C/c2cncs2)CCCc2ccccc21
InChIInChI=1S/C15H13NOS/c17-15-12(8-13-9-16-10-18-13)6-3-5-11-4-1-2-7-14(11)15/h1-2,4,7-10H,3,5-6H2/b12-8+
InChIKeyHQWYRCUCMRQYEL-XYOKQWHBSA-N
MW255.34 g/mol
LogP3.75
Rot. Bonds1

About (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one

(6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 166225079) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID166225079
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name(6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1/C(=C/c2cncs2)CCCc2ccccc21
InChIInChI=1S/C15H13NOS/c17-15-12(8-13-9-16-10-18-13)6-3-5-11-4-1-2-7-14(11)15/h1-2,4,7-10H,3,5-6H2/b12-8+
InChIKeyHQWYRCUCMRQYEL-XYOKQWHBSA-N
XLogP3.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one with MolForge

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

Launch Full Analysis

Related Compounds

5-Methyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium
CID 9904319
2-[1-Thiazol-5-yl-meth-(E)-ylidene]-3,4-dihydro-2H-naphthalen-1-one
CID 10800145
(2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 10587179
2-(5-Methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
CID 4594916
Phenyl-5-thiazolylmethanone
CID 14042333
1-Phenyl-2-(thiazol-2-yl)ethanone
CID 17887047
(2-Methyl-5-thiazolyl)phenylmethanone
CID 53933218
4-Fluorophenyl-2-(2-Trifluoromethyl-5-Thiazolyl)Ethanone
CID 15239224
1-(4-Fluorophenyl)-2-(5-thiazolyl)ethanone
CID 19909712
(2,6-Difluorophenyl)-(1,3-thiazol-5-yl)methanone
CID 53810522
2-(2-Fluorophenyl)-1-(1,3-thiazol-5-yl)ethanone
CID 80477173
2-Phenyl-2-(1,3-thiazol-5-yl)acetyl fluoride
CID 90420402

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 166225079) is (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one is O=C1/C(=C/c2cncs2)CCCc2ccccc21.
What is the InChIKey of (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is HQWYRCUCMRQYEL-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H13NOS/c17-15-12(8-13-9-16-10-18-13)6-3-5-11-4-1-2-7-14(11)15/h1-2,4,7-10H,3,5-6H2/b12-8+.
What are the key properties of (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one?
(6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 255.34 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 166225079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).