4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide

C20H19Br2N3O2S — CID 45046704

IUPAC4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide
SMILESBr.C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC=C1c1ccc(OC)cc1
InChIInChI=1S/C20H18BrN3O2S.BrH/c1-3-12-24-18(14-6-10-17(26-2)11-7-14)13-27-20(23-24)22-19(25)15-4-8-16(21)9-5-15;/h3-11,13H,1,12H2,2H3,(H,22,23,25);1H
InChIKeyHPZWIIMNBUNIIH-UHFFFAOYSA-N
MW525.27 g/mol
LogP5.27
Rot. Bonds5

About 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide

4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide (PubChem CID 45046704) has the molecular formula C20H19Br2N3O2S and a molecular weight of 525.27 g/mol. Its IUPAC name is 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide.

Molecular Properties

Compound Name4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide
PubChem CID45046704
Molecular FormulaC20H19Br2N3O2S
Molecular Weight525.27 g/mol
Exact Mass522.96
IUPAC Name4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide
SMILESBr.C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC=C1c1ccc(OC)cc1
InChIInChI=1S/C20H18BrN3O2S.BrH/c1-3-12-24-18(14-6-10-17(26-2)11-7-14)13-27-20(23-24)22-19(25)15-4-8-16(21)9-5-15;/h3-11,13H,1,12H2,2H3,(H,22,23,25);1H
InChIKeyHPZWIIMNBUNIIH-UHFFFAOYSA-N
XLogP5.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
(4-bromophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1214009
4-bromo-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 6062256
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
CID 66557607
5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one
CID 991150
N-(2-bromo-5-methoxyphenyl)-4-methoxybenzamide
CID 62416430
N'-(4-bromobenzoyl)-4-prop-2-enoxybenzohydrazide
CID 54790852
N-[(4-bromophenyl)methyl]-4-[2-(4-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 53116681
N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 710659
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 19211438

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide?
The IUPAC name of 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide (CID 45046704) is 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide.
What is the SMILES notation for 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide?
The canonical SMILES for 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide is Br.C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC=C1c1ccc(OC)cc1.
What is the InChIKey of 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide?
The InChIKey is HPZWIIMNBUNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S.BrH/c1-3-12-24-18(14-6-10-17(26-2)11-7-14)13-27-20(23-24)22-19(25)15-4-8-16(21)9-5-15;/h3-11,13H,1,12H2,2H3,(H,22,23,25);1H.
What are the key properties of 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide?
4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide has a molecular weight of 525.27 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide is sourced from PubChem (CID 45046704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).