(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone

C17H19F2NOS — CID 24954632

IUPAC(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NOS/c1-4-5-6-20-11(2)12(3)22-17(20)10-16(21)13-7-14(18)9-15(19)8-13/h7-10H,4-6H2,1-3H3/b17-10-
InChIKeyFZPQDIUOWZBLDG-YVLHZVERSA-N
MW323.41 g/mol
LogP5.09
Rot. Bonds5

About (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone

(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone (PubChem CID 24954632) has the molecular formula C17H19F2NOS and a molecular weight of 323.41 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone
PubChem CID24954632
Molecular FormulaC17H19F2NOS
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NOS/c1-4-5-6-20-11(2)12(3)22-17(20)10-16(21)13-7-14(18)9-15(19)8-13/h7-10H,4-6H2,1-3H3/b17-10-
InChIKeyFZPQDIUOWZBLDG-YVLHZVERSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone?
The IUPAC name of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone (CID 24954632) is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone?
The canonical SMILES for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone is CCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone?
The InChIKey is FZPQDIUOWZBLDG-YVLHZVERSA-N. The full InChI is InChI=1S/C17H19F2NOS/c1-4-5-6-20-11(2)12(3)22-17(20)10-16(21)13-7-14(18)9-15(19)8-13/h7-10H,4-6H2,1-3H3/b17-10-.
What are the key properties of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone?
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone has a molecular weight of 323.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(3,5-difluorophenyl)ethanone is sourced from PubChem (CID 24954632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).