3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C20H16BrClN2O3S — CID 3596123

IUPAC3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1OC
InChIInChI=1S/C20H16BrClN2O3S/c1-26-17-10-12(9-15(21)19(17)27-2)3-8-18(25)24-20-23-16(11-28-20)13-4-6-14(22)7-5-13/h3-11H,1-2H3,(H,23,24,25)
InChIKeyDDIQNTGESSFVCT-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.90
Rot. Bonds6

About 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3596123) has the molecular formula C20H16BrClN2O3S and a molecular weight of 479.78 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID3596123
Molecular FormulaC20H16BrClN2O3S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC Name3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1OC
InChIInChI=1S/C20H16BrClN2O3S/c1-26-17-10-12(9-15(21)19(17)27-2)3-8-18(25)24-20-23-16(11-28-20)13-4-6-14(22)7-5-13/h3-11H,1-2H3,(H,23,24,25)
InChIKeyDDIQNTGESSFVCT-UHFFFAOYSA-N
XLogP5.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108766729
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4138405
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5064176
3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3682793
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16800684
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
3-(4-chlorophenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4674865
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4080278

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3596123) is 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1OC.
What is the InChIKey of 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is DDIQNTGESSFVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O3S/c1-26-17-10-12(9-15(21)19(17)27-2)3-8-18(25)24-20-23-16(11-28-20)13-4-6-14(22)7-5-13/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 479.78 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3596123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).