ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate

C16H14F2N2O4S — CID 51146281

IUPACethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C16H14F2N2O4S/c1-2-23-14(22)12-9-25-16(19-12)20-13(21)8-5-10-3-6-11(7-4-10)24-15(17)18/h3-9,15H,2H2,1H3,(H,19,20,21)/b8-5+
InChIKeyVHEFIHXRXVHJCQ-VMPITWQZSA-N
MW368.36 g/mol
LogP3.57
Rot. Bonds7

About ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 51146281) has the molecular formula C16H14F2N2O4S and a molecular weight of 368.36 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID51146281
Molecular FormulaC16H14F2N2O4S
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Nameethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C16H14F2N2O4S/c1-2-23-14(22)12-9-25-16(19-12)20-13(21)8-5-10-3-6-11(7-4-10)24-15(17)18/h3-9,15H,2H2,1H3,(H,19,20,21)/b8-5+
InChIKeyVHEFIHXRXVHJCQ-VMPITWQZSA-N
XLogP3.57
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 134030881
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
CID 51310252
(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8895529
3-[4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3932279
(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 18205332
3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3315270
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43040220
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19394362
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 5218735
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8502468
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2-ethylphenyl)prop-2-enamide
CID 7923768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate (CID 51146281) is ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)/C=C/c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is VHEFIHXRXVHJCQ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14F2N2O4S/c1-2-23-14(22)12-9-25-16(19-12)20-13(21)8-5-10-3-6-11(7-4-10)24-15(17)18/h3-9,15H,2H2,1H3,(H,19,20,21)/b8-5+.
What are the key properties of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 51146281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).