(2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone

C17H13BrClN3OS — CID 10364966

IUPAC(2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
SMILESO=C(/C(=N\Nc1ccc(Br)cc1)C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClN3OS/c18-12-3-7-14(8-4-12)21-22-15(17-20-9-10-24-17)16(23)11-1-5-13(19)6-2-11/h1-8,21H,9-10H2/b22-15+
InChIKeyJPRGWAGDNSUUFG-PXLXIMEGSA-N
MW422.74 g/mol
LogP4.90
Rot. Bonds5

About (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone

(2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone (PubChem CID 10364966) has the molecular formula C17H13BrClN3OS and a molecular weight of 422.74 g/mol. Its IUPAC name is (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name(2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
PubChem CID10364966
Molecular FormulaC17H13BrClN3OS
Molecular Weight422.74 g/mol
Exact Mass420.97
IUPAC Name(2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
SMILESO=C(/C(=N\Nc1ccc(Br)cc1)C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClN3OS/c18-12-3-7-14(8-4-12)21-22-15(17-20-9-10-24-17)16(23)11-1-5-13(19)6-2-11/h1-8,21H,9-10H2/b22-15+
InChIKeyJPRGWAGDNSUUFG-PXLXIMEGSA-N
XLogP4.90
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
CID 15046451
4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline
CID 177433315
1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
CID 840553
2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958405
2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958505
(2E,3E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)hydrazinylidene]-3-hydrazinylidenepropan-1-one
CID 96890730
2-[(Z)-N-anilino-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958404
2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid
CID 174928628
N-(4-bromophenyl)-2-oxopropanehydrazonoyl chloride
CID 2771519
(1E)-4-bromo-N-phenylbenzenecarbohydrazonoyl chloride
CID 5360801
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
(1Z)-N,2-bis(4-fluorophenyl)-2-oxoethanehydrazonoyl chloride
CID 138391833

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone?
The IUPAC name of (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone (CID 10364966) is (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone is O=C(/C(=N\Nc1ccc(Br)cc1)C1=NCCS1)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone?
The InChIKey is JPRGWAGDNSUUFG-PXLXIMEGSA-N. The full InChI is InChI=1S/C17H13BrClN3OS/c18-12-3-7-14(8-4-12)21-22-15(17-20-9-10-24-17)16(23)11-1-5-13(19)6-2-11/h1-8,21H,9-10H2/b22-15+.
What are the key properties of (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone?
(2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone has a molecular weight of 422.74 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 10364966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).