(1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one

C22H29NOS — CID 178049553

IUPAC(1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one
SMILESC=CC(=O)/C=C1/S/C(=C/C(=CC)C2CCCCCCC2)C(=C)N=C1C
InChIInChI=1S/C22H29NOS/c1-5-18(19-12-10-8-7-9-11-13-19)14-21-16(3)23-17(4)22(25-21)15-20(24)6-2/h5-6,14-15,19H,2-3,7-13H2,1,4H3/b18-5?,21-14+,22-15+
InChIKeyYWVFSOBVKHJWEG-GINMQBOHSA-N
MW355.55 g/mol
LogP6.54
Rot. Bonds4

About (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one

(1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one (PubChem CID 178049553) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one.

Molecular Properties

Compound Name(1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one
PubChem CID178049553
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC Name(1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one
SMILESC=CC(=O)/C=C1/S/C(=C/C(=CC)C2CCCCCCC2)C(=C)N=C1C
InChIInChI=1S/C22H29NOS/c1-5-18(19-12-10-8-7-9-11-13-19)14-21-16(3)23-17(4)22(25-21)15-20(24)6-2/h5-6,14-15,19H,2-3,7-13H2,1,4H3/b18-5?,21-14+,22-15+
InChIKeyYWVFSOBVKHJWEG-GINMQBOHSA-N
XLogP6.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one 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 (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one?
The IUPAC name of (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one (CID 178049553) is (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one.
What is the SMILES notation for (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one?
The canonical SMILES for (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one is C=CC(=O)/C=C1/S/C(=C/C(=CC)C2CCCCCCC2)C(=C)N=C1C.
What is the InChIKey of (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one?
The InChIKey is YWVFSOBVKHJWEG-GINMQBOHSA-N. The full InChI is InChI=1S/C22H29NOS/c1-5-18(19-12-10-8-7-9-11-13-19)14-21-16(3)23-17(4)22(25-21)15-20(24)6-2/h5-6,14-15,19H,2-3,7-13H2,1,4H3/b18-5?,21-14+,22-15+.
What are the key properties of (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one?
(1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one has a molecular weight of 355.55 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(6E)-6-(2-cyclooctylbut-2-enylidene)-3-methyl-5-methylidene-1,4-thiazin-2-ylidene]but-3-en-2-one is sourced from PubChem (CID 178049553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).