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

C17H12BrFN2O2S — CID 1395605

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H12BrFN2O2S/c1-23-14-6-3-11(18)8-10(14)2-7-16(22)21-17-20-13-5-4-12(19)9-15(13)24-17/h2-9H,1H3,(H,20,21,22)/b7-2+
InChIKeyUWXUVWQBAOPCCG-FARCUNLSSA-N
MW407.26 g/mol
LogP4.86
Rot. Bonds4

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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 1395605) has the molecular formula C17H12BrFN2O2S and a molecular weight of 407.26 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID1395605
Molecular FormulaC17H12BrFN2O2S
Molecular Weight407.26 g/mol
Exact Mass405.98
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H12BrFN2O2S/c1-23-14-6-3-11(18)8-10(14)2-7-16(22)21-17-20-13-5-4-12(19)9-15(13)24-17/h2-9H,1H3,(H,20,21,22)/b7-2+
InChIKeyUWXUVWQBAOPCCG-FARCUNLSSA-N
XLogP4.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 39381314
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6287988
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749816
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 2996365
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19229102

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 1395605) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is UWXUVWQBAOPCCG-FARCUNLSSA-N. The full InChI is InChI=1S/C17H12BrFN2O2S/c1-23-14-6-3-11(18)8-10(14)2-7-16(22)21-17-20-13-5-4-12(19)9-15(13)24-17/h2-9H,1H3,(H,20,21,22)/b7-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 407.26 g/mol, XLogP of 4.86, 4 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-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1395605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).