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

C17H16F2N2O5S — CID 8820154

IUPACmethyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)nc1C
InChIInChI=1S/C17H16F2N2O5S/c1-9-14(15(23)25-3)27-17(20-9)21-13(22)7-5-10-4-6-11(26-16(18)19)12(8-10)24-2/h4-8,16H,1-3H3,(H,20,21,22)/b7-5+
InChIKeyMPXKLKNHAYWINQ-FNORWQNLSA-N
MW398.39 g/mol
LogP3.50
Rot. Bonds7

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

methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8820154) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8820154
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Namemethyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)nc1C
InChIInChI=1S/C17H16F2N2O5S/c1-9-14(15(23)25-3)27-17(20-9)21-13(22)7-5-10-4-6-11(26-16(18)19)12(8-10)24-2/h4-8,16H,1-3H3,(H,20,21,22)/b7-5+
InChIKeyMPXKLKNHAYWINQ-FNORWQNLSA-N
XLogP3.50
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 8820154) is methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)nc1C.
What is the InChIKey of methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MPXKLKNHAYWINQ-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-9-14(15(23)25-3)27-17(20-9)21-13(22)7-5-10-4-6-11(26-16(18)19)12(8-10)24-2/h4-8,16H,1-3H3,(H,20,21,22)/b7-5+.
What are the key properties of methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8820154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).