(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C20H19BrN2O3S — CID 19219221

IUPAC(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1c(Br)cc(/C=C/C(=O)Nc2nc3c(C)cccc3s2)cc1OC
InChIInChI=1S/C20H19BrN2O3S/c1-4-26-19-14(21)10-13(11-15(19)25-3)8-9-17(24)22-20-23-18-12(2)6-5-7-16(18)27-20/h5-11H,4H2,1-3H3,(H,22,23,24)/b9-8+
InChIKeyIKYLKZULXQZADX-CMDGGOBGSA-N
MW447.35 g/mol
LogP5.43
Rot. Bonds6

About (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 19219221) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID19219221
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1c(Br)cc(/C=C/C(=O)Nc2nc3c(C)cccc3s2)cc1OC
InChIInChI=1S/C20H19BrN2O3S/c1-4-26-19-14(21)10-13(11-15(19)25-3)8-9-17(24)22-20-23-18-12(2)6-5-7-16(18)27-20/h5-11H,4H2,1-3H3,(H,22,23,24)/b9-8+
InChIKeyIKYLKZULXQZADX-CMDGGOBGSA-N
XLogP5.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19212170
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 716891
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19197438
methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate
CID 19228514
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 53269196
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3682793
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19226879
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 19219221) is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1c(Br)cc(/C=C/C(=O)Nc2nc3c(C)cccc3s2)cc1OC.
What is the InChIKey of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is IKYLKZULXQZADX-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-4-26-19-14(21)10-13(11-15(19)25-3)8-9-17(24)22-20-23-18-12(2)6-5-7-16(18)27-20/h5-11H,4H2,1-3H3,(H,22,23,24)/b9-8+.
What are the key properties of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 447.35 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19219221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).