(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one

C19H20N2OS — CID 145301311

IUPAC(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C/C)C(=O)N1CC2CC2(C#Cc2csc(C)n2)C1
InChIInChI=1S/C19H20N2OS/c1-4-6-7-15(5-2)18(22)21-11-16-10-19(16,13-21)9-8-17-12-23-14(3)20-17/h4-7,12,16H,2,10-11,13H2,1,3H3/b6-4-,15-7+
InChIKeyZMGLTLOJKGFZJE-QUGKNYOSSA-N
MW324.45 g/mol
LogP3.34
Rot. Bonds3

About (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one

(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one (PubChem CID 145301311) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one
PubChem CID145301311
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C/C)C(=O)N1CC2CC2(C#Cc2csc(C)n2)C1
InChIInChI=1S/C19H20N2OS/c1-4-6-7-15(5-2)18(22)21-11-16-10-19(16,13-21)9-8-17-12-23-14(3)20-17/h4-7,12,16H,2,10-11,13H2,1,3H3/b6-4-,15-7+
InChIKeyZMGLTLOJKGFZJE-QUGKNYOSSA-N
XLogP3.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-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

2,2-Dimethyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 129091768
2-Methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 129091785
1-[1-[2-(2-Methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
CID 129091788
2-Iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
CID 135370432
1-[2-Methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 155759109
1-Methyl-4-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridin-2-one
CID 72124130
1-Methyl-4-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridin-2-one
CID 72125246
4-[3-(4-Ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 72135949
4-[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 95767998
4-[(3S)-3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 95767999
1-methyl-4-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridin-2-one
CID 95778966
1-methyl-4-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridin-2-one
CID 95778967

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one (CID 145301311) is (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one is C=C/C(=C\C=C/C)C(=O)N1CC2CC2(C#Cc2csc(C)n2)C1.
What is the InChIKey of (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one?
The InChIKey is ZMGLTLOJKGFZJE-QUGKNYOSSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-4-6-7-15(5-2)18(22)21-11-16-10-19(16,13-21)9-8-17-12-23-14(3)20-17/h4-7,12,16H,2,10-11,13H2,1,3H3/b6-4-,15-7+.
What are the key properties of (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one?
(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one has a molecular weight of 324.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 145301311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).