(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide

C21H21BrN2O2S — CID 6287988

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCCCc1ccc2nc(NC(=O)/C=C/c3cc(Br)ccc3OC)sc2c1
InChIInChI=1S/C21H21BrN2O2S/c1-3-4-5-14-6-9-17-19(12-14)27-21(23-17)24-20(25)11-7-15-13-16(22)8-10-18(15)26-2/h6-13H,3-5H2,1-2H3,(H,23,24,25)/b11-7+
InChIKeyKDNWYTASYVEARB-YRNVUSSQSA-N
MW445.38 g/mol
LogP6.06
Rot. Bonds7

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 6287988) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID6287988
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCCCc1ccc2nc(NC(=O)/C=C/c3cc(Br)ccc3OC)sc2c1
InChIInChI=1S/C21H21BrN2O2S/c1-3-4-5-14-6-9-17-19(12-14)27-21(23-17)24-20(25)11-7-15-13-16(22)8-10-18(15)26-2/h6-13H,3-5H2,1-2H3,(H,23,24,25)/b11-7+
InChIKeyKDNWYTASYVEARB-YRNVUSSQSA-N
XLogP6.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-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-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 39381314
(E)-N-(2-bromo-4-butylphenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 53267730
(E)-N-(6-butyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 2664303
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide
CID 19210040
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 4000275
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 6287988) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide is CCCCc1ccc2nc(NC(=O)/C=C/c3cc(Br)ccc3OC)sc2c1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is KDNWYTASYVEARB-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-3-4-5-14-6-9-17-19(12-14)27-21(23-17)24-20(25)11-7-15-13-16(22)8-10-18(15)26-2/h6-13H,3-5H2,1-2H3,(H,23,24,25)/b11-7+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 445.38 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 6287988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).