[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate

C22H19FN2O3S — CID 7779708

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)/C=C/c2cccc(F)c2)cs1
InChIInChI=1S/C22H19FN2O3S/c1-15-5-3-8-20(11-15)25(16(2)26)22-24-19(14-29-22)13-28-21(27)10-9-17-6-4-7-18(23)12-17/h3-12,14H,13H2,1-2H3/b10-9+
InChIKeyXOKJNAYKVXRWFI-MDZDMXLPSA-N
MW410.47 g/mol
LogP5.03
Rot. Bonds6

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7779708) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7779708
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)/C=C/c2cccc(F)c2)cs1
InChIInChI=1S/C22H19FN2O3S/c1-15-5-3-8-20(11-15)25(16(2)26)22-24-19(14-29-22)13-28-21(27)10-9-17-6-4-7-18(23)12-17/h3-12,14H,13H2,1-2H3/b10-9+
InChIKeyXOKJNAYKVXRWFI-MDZDMXLPSA-N
XLogP5.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 16596258
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CID 72067454
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CID 72067465
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CID 15053540
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CID 117821704
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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7779708) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)/C=C/c2cccc(F)c2)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is XOKJNAYKVXRWFI-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-15-5-3-8-20(11-15)25(16(2)26)22-24-19(14-29-22)13-28-21(27)10-9-17-6-4-7-18(23)12-17/h3-12,14H,13H2,1-2H3/b10-9+.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7779708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).