methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H14F2N2O4S — CID 134012093

IUPACmethyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2OC(F)F)nc1C
InChIInChI=1S/C16H14F2N2O4S/c1-9-13(14(22)23-2)25-16(19-9)20-12(21)8-7-10-5-3-4-6-11(10)24-15(17)18/h3-8,15H,1-2H3,(H,19,20,21)/b8-7+
InChIKeyQGRYZLOMHGSTFW-BQYQJAHWSA-N
MW368.36 g/mol
LogP3.49
Rot. Bonds6

About methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 134012093) has the molecular formula C16H14F2N2O4S and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID134012093
Molecular FormulaC16H14F2N2O4S
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Namemethyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2OC(F)F)nc1C
InChIInChI=1S/C16H14F2N2O4S/c1-9-13(14(22)23-2)25-16(19-9)20-12(21)8-7-10-5-3-4-6-11(10)24-15(17)18/h3-8,15H,1-2H3,(H,19,20,21)/b8-7+
InChIKeyQGRYZLOMHGSTFW-BQYQJAHWSA-N
XLogP3.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.49
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)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 18198247
ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5189387
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43040220
methyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6016952
N'-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 46529259
(Z)-3-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide
CID 94636445
ethyl 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1178375
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 16594041
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8797641
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 134012093) is methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2ccccc2OC(F)F)nc1C.
What is the InChIKey of methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QGRYZLOMHGSTFW-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14F2N2O4S/c1-9-13(14(22)23-2)25-16(19-9)20-12(21)8-7-10-5-3-4-6-11(10)24-15(17)18/h3-8,15H,1-2H3,(H,19,20,21)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134012093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).