[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate

C20H17N3O3S — CID 167802219

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)/C=C/c2ccncc2)cs1
InChIInChI=1S/C20H17N3O3S/c1-15(24)23(18-5-3-2-4-6-18)20-22-17(14-27-20)13-26-19(25)8-7-16-9-11-21-12-10-16/h2-12,14H,13H2,1H3/b8-7+
InChIKeyYOJARCMWRBFNKC-BQYQJAHWSA-N
MW379.44 g/mol
LogP3.98
Rot. Bonds6

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate (PubChem CID 167802219) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
PubChem CID167802219
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)/C=C/c2ccncc2)cs1
InChIInChI=1S/C20H17N3O3S/c1-15(24)23(18-5-3-2-4-6-18)20-22-17(14-27-20)13-26-19(25)8-7-16-9-11-21-12-10-16/h2-12,14H,13H2,1H3/b8-7+
InChIKeyYOJARCMWRBFNKC-BQYQJAHWSA-N
XLogP3.98
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603586
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852152
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate (CID 167802219) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)/C=C/c2ccncc2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate?
The InChIKey is YOJARCMWRBFNKC-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-15(24)23(18-5-3-2-4-6-18)20-22-17(14-27-20)13-26-19(25)8-7-16-9-11-21-12-10-16/h2-12,14H,13H2,1H3/b8-7+.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate has a molecular weight of 379.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 167802219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).