(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

C19H21ClN2O4S — CID 26469444

IUPAC(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(C(C)=O)cs2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C19H21ClN2O4S/c1-11(2)9-26-18-14(20)7-13(8-16(18)25-4)5-6-17(24)22-19-21-15(10-27-19)12(3)23/h5-8,10-11H,9H2,1-4H3,(H,21,22,24)/b6-5+
InChIKeyYWGJGMPMHNEZDR-AATRIKPKSA-N
MW408.91 g/mol
LogP4.69
Rot. Bonds8

About (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (PubChem CID 26469444) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
PubChem CID26469444
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(C(C)=O)cs2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C19H21ClN2O4S/c1-11(2)9-26-18-14(20)7-13(8-16(18)25-4)5-6-17(24)22-19-21-15(10-27-19)12(3)23/h5-8,10-11H,9H2,1-4H3,(H,21,22,24)/b6-5+
InChIKeyYWGJGMPMHNEZDR-AATRIKPKSA-N
XLogP4.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783378
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide
CID 46487356
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 55336049
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847927
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46468968
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847924
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 134030881
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847960
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 33235992

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (CID 26469444) is (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(C(C)=O)cs2)cc(Cl)c1OCC(C)C.
What is the InChIKey of (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The InChIKey is YWGJGMPMHNEZDR-AATRIKPKSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-11(2)9-26-18-14(20)7-13(8-16(18)25-4)5-6-17(24)22-19-21-15(10-27-19)12(3)23/h5-8,10-11H,9H2,1-4H3,(H,21,22,24)/b6-5+.
What are the key properties of (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide has a molecular weight of 408.91 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 26469444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).