buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one

C17H27NOS — CID 163269280

IUPACbuta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one
SMILESC=C/C=C(\C)C(=O)c1cscn1.C=CC=C.CC.CC
InChIInChI=1S/C9H9NOS.C4H6.2C2H6/c1-3-4-7(2)9(11)8-5-12-6-10-8;1-3-4-2;2*1-2/h3-6H,1H2,2H3;3-4H,1-2H2;2*1-2H3/b7-4+;;;
InChIKeyKOSHCIWUDCKSQZ-QNEYZHQCSA-N
MW293.48 g/mol
LogP5.87
Rot. Bonds4

About buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one

buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one (PubChem CID 163269280) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one
PubChem CID163269280
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Namebuta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one
SMILESC=C/C=C(\C)C(=O)c1cscn1.C=CC=C.CC.CC
InChIInChI=1S/C9H9NOS.C4H6.2C2H6/c1-3-4-7(2)9(11)8-5-12-6-10-8;1-3-4-2;2*1-2/h3-6H,1H2,2H3;3-4H,1-2H2;2*1-2H3/b7-4+;;;
InChIKeyKOSHCIWUDCKSQZ-QNEYZHQCSA-N
XLogP5.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.48
LogP ≤ 55.87
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'}

Analyze buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one?
The IUPAC name of buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one (CID 163269280) is buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one.
What is the SMILES notation for buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one?
The canonical SMILES for buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one is C=C/C=C(\C)C(=O)c1cscn1.C=CC=C.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one?
The InChIKey is KOSHCIWUDCKSQZ-QNEYZHQCSA-N. The full InChI is InChI=1S/C9H9NOS.C4H6.2C2H6/c1-3-4-7(2)9(11)8-5-12-6-10-8;1-3-4-2;2*1-2/h3-6H,1H2,2H3;3-4H,1-2H2;2*1-2H3/b7-4+;;;.
What are the key properties of buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one?
buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one has a molecular weight of 293.48 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;(2E)-2-methyl-1-(1,3-thiazol-4-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 163269280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).