4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide

C19H16Br3N3OS — CID 66557607

IUPAC4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15Br2N3OS.BrH/c1-2-11-24-17(13-3-7-15(20)8-4-13)12-26-19(24)23-22-18(25)14-5-9-16(21)10-6-14;/h2-10,12H,1,11H2,(H,22,25);1H/b23-19+;
InChIKeyONOQQOCGOSKXKG-IMPZXOFZSA-N
MW574.14 g/mol
LogP5.75
Rot. Bonds5

About 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide

4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide (PubChem CID 66557607) has the molecular formula C19H16Br3N3OS and a molecular weight of 574.14 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
PubChem CID66557607
Molecular FormulaC19H16Br3N3OS
Molecular Weight574.14 g/mol
Exact Mass570.86
IUPAC Name4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15Br2N3OS.BrH/c1-2-11-24-17(13-3-7-15(20)8-4-13)12-26-19(24)23-22-18(25)14-5-9-16(21)10-6-14;/h2-10,12H,1,11H2,(H,22,25);1H/b23-19+;
InChIKeyONOQQOCGOSKXKG-IMPZXOFZSA-N
XLogP5.75
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.14
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide?
The IUPAC name of 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide (CID 66557607) is 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide.
What is the SMILES notation for 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide?
The canonical SMILES for 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide is Br.C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide?
The InChIKey is ONOQQOCGOSKXKG-IMPZXOFZSA-N. The full InChI is InChI=1S/C19H15Br2N3OS.BrH/c1-2-11-24-17(13-3-7-15(20)8-4-13)12-26-19(24)23-22-18(25)14-5-9-16(21)10-6-14;/h2-10,12H,1,11H2,(H,22,25);1H/b23-19+;.
What are the key properties of 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide?
4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide has a molecular weight of 574.14 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide is sourced from PubChem (CID 66557607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).