ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate

C20H21FN2O3S — CID 175729441

IUPACethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1/C=C(\C)COc1ccc(C#CCNC)cc1F
InChIInChI=1S/C20H21FN2O3S/c1-4-25-20(24)19-18(27-13-23-19)10-14(2)12-26-17-8-7-15(11-16(17)21)6-5-9-22-3/h7-8,10-11,13,22H,4,9,12H2,1-3H3/b14-10+
InChIKeyJZWFAOLWFWDKOD-GXDHUFHOSA-N
MW388.46 g/mol
LogP3.51
Rot. Bonds7

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

ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 175729441) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
PubChem CID175729441
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Nameethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1/C=C(\C)COc1ccc(C#CCNC)cc1F
InChIInChI=1S/C20H21FN2O3S/c1-4-25-20(24)19-18(27-13-23-19)10-14(2)12-26-17-8-7-15(11-16(17)21)6-5-9-22-3/h7-8,10-11,13,22H,4,9,12H2,1-3H3/b14-10+
InChIKeyJZWFAOLWFWDKOD-GXDHUFHOSA-N
XLogP3.51
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
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-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
CID 175729440
ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592395
2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
CID 114777679
ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 59291414
ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 70509833
ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107666565
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
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
2-[[4-(3-aminopropyl)-6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 171573820
ethyl 5-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 53271349
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate (CID 175729441) is ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1/C=C(\C)COc1ccc(C#CCNC)cc1F.
What is the InChIKey of ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JZWFAOLWFWDKOD-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-4-25-20(24)19-18(27-13-23-19)10-14(2)12-26-17-8-7-15(11-16(17)21)6-5-9-22-3/h7-8,10-11,13,22H,4,9,12H2,1-3H3/b14-10+.
What are the key properties of ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate?
ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175729441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).