ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C18H18F2N2O5S — CID 4816967

IUPACethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)nc1C
InChIInChI=1S/C18H18F2N2O5S/c1-4-26-16(24)15-10(2)21-18(28-15)22-14(23)8-6-11-5-7-12(27-17(19)20)13(9-11)25-3/h5-9,17H,4H2,1-3H3,(H,21,22,23)
InChIKeyQRPLJHCMIPNJKW-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.89
Rot. Bonds8

About ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4816967) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4816967
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Nameethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)nc1C
InChIInChI=1S/C18H18F2N2O5S/c1-4-26-16(24)15-10(2)21-18(28-15)22-14(23)8-6-11-5-7-12(27-17(19)20)13(9-11)25-3/h5-9,17H,4H2,1-3H3,(H,21,22,23)
InChIKeyQRPLJHCMIPNJKW-UHFFFAOYSA-N
XLogP3.89
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.89
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 ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4816967) is ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)nc1C.
What is the InChIKey of ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QRPLJHCMIPNJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-4-26-16(24)15-10(2)21-18(28-15)22-14(23)8-6-11-5-7-12(27-17(19)20)13(9-11)25-3/h5-9,17H,4H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4816967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).