2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid

C11H17NO2S — CID 69188816

IUPAC2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid
SMILESCCCCN1C(=CC(=O)O)SC(C)=C1C
InChIInChI=1S/C11H17NO2S/c1-4-5-6-12-8(2)9(3)15-10(12)7-11(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyPEUUKWNORQHVQC-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.01
Rot. Bonds4

About 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid

2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid (PubChem CID 69188816) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid.

Molecular Properties

Compound Name2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid
PubChem CID69188816
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid
SMILESCCCCN1C(=CC(=O)O)SC(C)=C1C
InChIInChI=1S/C11H17NO2S/c1-4-5-6-12-8(2)9(3)15-10(12)7-11(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyPEUUKWNORQHVQC-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188065
2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188067
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
CID 69322837
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427
2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid
CID 54249932
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
icosane;oxalic acid
CID 175691290
(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 24955353
(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 87719624
2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
but-2-enedioic acid;undecane
CID 157202832
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid?
The IUPAC name of 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid (CID 69188816) is 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid.
What is the SMILES notation for 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid?
The canonical SMILES for 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid is CCCCN1C(=CC(=O)O)SC(C)=C1C.
What is the InChIKey of 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid?
The InChIKey is PEUUKWNORQHVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-5-6-12-8(2)9(3)15-10(12)7-11(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid?
2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid has a molecular weight of 227.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid is sourced from PubChem (CID 69188816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).