(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

C14H12Br2N2O2S — CID 17361653

IUPAC(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1nc(C)cs1
InChIInChI=1S/C14H12Br2N2O2S/c1-8-7-21-14(17-8)18-12(19)4-3-9-5-10(15)6-11(16)13(9)20-2/h3-7H,1-2H3,(H,17,18,19)/b4-3+
InChIKeyXPLBOSOBGYCOGS-ONEGZZNKSA-N
MW432.14 g/mol
LogP4.64
Rot. Bonds4

About (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 17361653) has the molecular formula C14H12Br2N2O2S and a molecular weight of 432.14 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID17361653
Molecular FormulaC14H12Br2N2O2S
Molecular Weight432.14 g/mol
Exact Mass429.90
IUPAC Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1nc(C)cs1
InChIInChI=1S/C14H12Br2N2O2S/c1-8-7-21-14(17-8)18-12(19)4-3-9-5-10(15)6-11(16)13(9)20-2/h3-7H,1-2H3,(H,17,18,19)/b4-3+
InChIKeyXPLBOSOBGYCOGS-ONEGZZNKSA-N
XLogP4.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.14
LogP ≤ 54.64
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

3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5182049
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide
CID 17336281
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361581
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
N'-[3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 3315853
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 17361653) is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1nc(C)cs1.
What is the InChIKey of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is XPLBOSOBGYCOGS-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12Br2N2O2S/c1-8-7-21-14(17-8)18-12(19)4-3-9-5-10(15)6-11(16)13(9)20-2/h3-7H,1-2H3,(H,17,18,19)/b4-3+.
What are the key properties of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 432.14 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 17361653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).