ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate

C21H23FN2O3S — CID 175729440

IUPACethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1/C=C(\C)COc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C21H23FN2O3S/c1-5-26-21(25)20-19(28-14-23-20)11-15(2)13-27-18-9-8-16(12-17(18)22)7-6-10-24(3)4/h8-9,11-12,14H,5,10,13H2,1-4H3/b15-11+
InChIKeyVJQLRDSSPSEDLK-RVDMUPIBSA-N
MW402.49 g/mol
LogP3.85
Rot. Bonds7

About ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate

ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 175729440) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
PubChem CID175729440
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Nameethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1/C=C(\C)COc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C21H23FN2O3S/c1-5-26-21(25)20-19(28-14-23-20)11-15(2)13-27-18-9-8-16(12-17(18)22)7-6-10-24(3)4/h8-9,11-12,14H,5,10,13H2,1-4H3/b15-11+
InChIKeyVJQLRDSSPSEDLK-RVDMUPIBSA-N
XLogP3.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
CID 175729441
ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592395
ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 163384773
tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
CID 91336296
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 163384783
2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 175967566
ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 59291414
ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 91315230
2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
CID 114777679
3-(4-chloro-3-fluorophenyl)-N,N-dimethylprop-2-yn-1-amine
CID 130055918
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107666565

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate (CID 175729440) is ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1/C=C(\C)COc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VJQLRDSSPSEDLK-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-5-26-21(25)20-19(28-14-23-20)11-15(2)13-27-18-9-8-16(12-17(18)22)7-6-10-24(3)4/h8-9,11-12,14H,5,10,13H2,1-4H3/b15-11+.
What are the key properties of ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175729440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).