3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one

C17H20N2OS — CID 123579549

IUPAC3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one
SMILESC=C(C(C)=O)c1csc(Nc2c(CC)cccc2CC)n1
InChIInChI=1S/C17H20N2OS/c1-5-13-8-7-9-14(6-2)16(13)19-17-18-15(10-21-17)11(3)12(4)20/h7-10H,3,5-6H2,1-2,4H3,(H,18,19)
InChIKeyOIFMHRDKQTVVCI-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.61
Rot. Bonds6

About 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one

3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one (PubChem CID 123579549) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one
PubChem CID123579549
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one
SMILESC=C(C(C)=O)c1csc(Nc2c(CC)cccc2CC)n1
InChIInChI=1S/C17H20N2OS/c1-5-13-8-7-9-14(6-2)16(13)19-17-18-15(10-21-17)11(3)12(4)20/h7-10H,3,5-6H2,1-2,4H3,(H,18,19)
InChIKeyOIFMHRDKQTVVCI-UHFFFAOYSA-N
XLogP4.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one
CID 123797404
2-(2-ethyl-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023890
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
2-amino-N-(2,6-diethylphenyl)-1,3-thiazole-4-carboxamide
CID 55115870
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318
N-(2,6-dimethylphenyl)-2-[(6-ethyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 54273764
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
N-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 95477972
ethyl 2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 52903989
2-[2-(methoxymethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 80568289

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
The IUPAC name of 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one (CID 123579549) is 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one.
What is the SMILES notation for 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
The canonical SMILES for 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one is C=C(C(C)=O)c1csc(Nc2c(CC)cccc2CC)n1.
What is the InChIKey of 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
The InChIKey is OIFMHRDKQTVVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-5-13-8-7-9-14(6-2)16(13)19-17-18-15(10-21-17)11(3)12(4)20/h7-10H,3,5-6H2,1-2,4H3,(H,18,19).
What are the key properties of 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one has a molecular weight of 300.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 123579549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).