4-(1,3-thiazol-2-yl)but-3-en-2-one

C7H7NOS — CID 54371892

IUPAC4-(1,3-thiazol-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1nccs1
InChIInChI=1S/C7H7NOS/c1-6(9)2-3-7-8-4-5-10-7/h2-5H,1H3
InChIKeyUTUDCEAINKGFPF-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.75
Rot. Bonds2

About 4-(1,3-thiazol-2-yl)but-3-en-2-one

4-(1,3-thiazol-2-yl)but-3-en-2-one (PubChem CID 54371892) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)but-3-en-2-one
PubChem CID54371892
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4-(1,3-thiazol-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1nccs1
InChIInChI=1S/C7H7NOS/c1-6(9)2-3-7-8-4-5-10-7/h2-5H,1H3
InChIKeyUTUDCEAINKGFPF-UHFFFAOYSA-N
XLogP1.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 161276516
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one
CID 102312609
ethane;(Z)-2-(1,3-thiazol-2-yl)ethenamine
CID 166455841
ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
2-[(Z)-2-bromoethenyl]-1,3-thiazole
CID 156686178
1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 71877104
(E)-N,N-dimethyl-2-(1,3-thiazol-2-yl)ethenamine
CID 90120326
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one
CID 136651970
methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 141015434

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)but-3-en-2-one?
The IUPAC name of 4-(1,3-thiazol-2-yl)but-3-en-2-one (CID 54371892) is 4-(1,3-thiazol-2-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)but-3-en-2-one?
The canonical SMILES for 4-(1,3-thiazol-2-yl)but-3-en-2-one is CC(=O)C=Cc1nccs1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)but-3-en-2-one?
The InChIKey is UTUDCEAINKGFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c1-6(9)2-3-7-8-4-5-10-7/h2-5H,1H3.
What are the key properties of 4-(1,3-thiazol-2-yl)but-3-en-2-one?
4-(1,3-thiazol-2-yl)but-3-en-2-one has a molecular weight of 153.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)but-3-en-2-one is sourced from PubChem (CID 54371892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).