(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide

C24H25N3O5S — CID 26446638

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C24H25N3O5S/c1-16(28)27(19-8-6-5-7-9-19)24-26-18(15-33-24)10-11-23(29)25-14-17-12-21(31-3)22(32-4)13-20(17)30-2/h5-13,15H,14H2,1-4H3,(H,25,29)/b11-10+
InChIKeyJZKQMDLSLPNLBO-ZHACJKMWSA-N
MW467.55 g/mol
LogP4.18
Rot. Bonds9

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 26446638) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
PubChem CID26446638
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C24H25N3O5S/c1-16(28)27(19-8-6-5-7-9-19)24-26-18(15-33-24)10-11-23(29)25-14-17-12-21(31-3)22(32-4)13-20(17)30-2/h5-13,15H,14H2,1-4H3,(H,25,29)/b11-10+
InChIKeyJZKQMDLSLPNLBO-ZHACJKMWSA-N
XLogP4.18
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.18
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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Related Compounds

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 34322585
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
CID 29204736
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)prop-2-enamide
CID 9185047
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
CID 75128821
methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277913
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 74713885
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 55878749
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide
CID 26700011
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide (CID 26446638) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide is COc1cc(OC)c(OC)cc1CNC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is JZKQMDLSLPNLBO-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-16(28)27(19-8-6-5-7-9-19)24-26-18(15-33-24)10-11-23(29)25-14-17-12-21(31-3)22(32-4)13-20(17)30-2/h5-13,15H,14H2,1-4H3,(H,25,29)/b11-10+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 26446638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).