(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide

C19H16BrN3O3S — CID 108766729

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccccn3)cs2)cc(Br)c1OC
InChIInChI=1S/C19H16BrN3O3S/c1-25-16-10-12(9-13(20)18(16)26-2)6-7-17(24)23-19-22-15(11-27-19)14-5-3-4-8-21-14/h3-11H,1-2H3,(H,22,23,24)/b7-6+
InChIKeyMOJCTFHQHKQRFL-VOTSOKGWSA-N
MW446.33 g/mol
LogP4.64
Rot. Bonds6

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 108766729) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID108766729
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccccn3)cs2)cc(Br)c1OC
InChIInChI=1S/C19H16BrN3O3S/c1-25-16-10-12(9-13(20)18(16)26-2)6-7-17(24)23-19-22-15(11-27-19)14-5-3-4-8-21-14/h3-11H,1-2H3,(H,22,23,24)/b7-6+
InChIKeyMOJCTFHQHKQRFL-VOTSOKGWSA-N
XLogP4.64
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.64
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

3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3596123
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5064176
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4219536
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 16582919
3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3682793
methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102535038
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
(E)-3-(3,5-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 25208412
3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4069905
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19202986
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 19201958
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide (CID 108766729) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(-c3ccccn3)cs2)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is MOJCTFHQHKQRFL-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-25-16-10-12(9-13(20)18(16)26-2)6-7-17(24)23-19-22-15(11-27-19)14-5-3-4-8-21-14/h3-11H,1-2H3,(H,22,23,24)/b7-6+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 446.33 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108766729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).