(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide

C23H23N3O3S — CID 29219581

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1
InChIInChI=1S/C23H23N3O3S/c1-17(27)26(20-7-5-4-6-8-20)23-24-19(16-30-23)11-14-22(28)25(2)15-18-9-12-21(29-3)13-10-18/h4-14,16H,15H2,1-3H3/b14-11+
InChIKeyQWAKBEIJRIXAGV-SDNWHVSQSA-N
MW421.52 g/mol
LogP4.51
Rot. Bonds7

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 29219581) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID29219581
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1
InChIInChI=1S/C23H23N3O3S/c1-17(27)26(20-7-5-4-6-8-20)23-24-19(16-30-23)11-14-22(28)25(2)15-18-9-12-21(29-3)13-10-18/h4-14,16H,15H2,1-3H3/b14-11+
InChIKeyQWAKBEIJRIXAGV-SDNWHVSQSA-N
XLogP4.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 29219581) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)cc1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is QWAKBEIJRIXAGV-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-17(27)26(20-7-5-4-6-8-20)23-24-19(16-30-23)11-14-22(28)25(2)15-18-9-12-21(29-3)13-10-18/h4-14,16H,15H2,1-3H3/b14-11+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 421.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 29219581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).