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

C22H19FN2O3S — CID 7485306

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)/C=C/c2ccccc2F)cs1
InChIInChI=1S/C22H19FN2O3S/c1-15-6-5-8-19(12-15)25(16(2)26)22-24-18(14-29-22)13-28-21(27)11-10-17-7-3-4-9-20(17)23/h3-12,14H,13H2,1-2H3/b11-10+
InChIKeyOEAIQHXAIWMPAJ-ZHACJKMWSA-N
MW410.47 g/mol
LogP5.03
Rot. Bonds6

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

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7485306) 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-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7485306
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-(2-fluorophenyl)prop-2-enoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)/C=C/c2ccccc2F)cs1
InChIInChI=1S/C22H19FN2O3S/c1-15-6-5-8-19(12-15)25(16(2)26)22-24-18(14-29-22)13-28-21(27)11-10-17-7-3-4-9-20(17)23/h3-12,14H,13H2,1-2H3/b11-10+
InChIKeyOEAIQHXAIWMPAJ-ZHACJKMWSA-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

3-(2-{N-[3-(trifluoromethyl)phenyl]acetamido}-1,3-thiazol-4-yl)prop-2-enoic acid
CID 2513489
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6212016
[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957319
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate
CID 8019001
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8647962
N-[4-(benzylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 16596258
3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 72067454
3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-phenylprop-2-enamide
CID 72067465
Ethyl 4-((3-(trifluoromethyl)phenyl)amino)-3,5-thiazolecarboxylate
CID 15053540
ethyl 2-[N-ethyl-3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
CID 117821704
Ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476968
ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate
CID 143868954

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7485306) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)/C=C/c2ccccc2F)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is OEAIQHXAIWMPAJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-15-6-5-8-19(12-15)25(16(2)26)22-24-18(14-29-22)13-28-21(27)11-10-17-7-3-4-9-20(17)23/h3-12,14H,13H2,1-2H3/b11-10+.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(2-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-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7485306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).