1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide

C20H17BrN3O3S- — CID 21203642

IUPAC1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1ccc(C(C)=O)cc1.[Br-]
InChIInChI=1S/C20H17N3O3S.BrH/c1-3-11-22-19(16-5-4-6-18(12-16)23(25)26)13-27-20(22)21-17-9-7-15(8-10-17)14(2)24;/h3-10,12-13H,1,11H2,2H3;1H/p-1/b21-20-;
InChIKeyYUTFLGAKMCJLGW-CFRCJOIHSA-M
MW459.35 g/mol
LogP1.75
Rot. Bonds6

About 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide

1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide (PubChem CID 21203642) has the molecular formula C20H17BrN3O3S- and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide.

Molecular Properties

Compound Name1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide
PubChem CID21203642
Molecular FormulaC20H17BrN3O3S-
Molecular Weight459.35 g/mol
Exact Mass458.02
IUPAC Name1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1ccc(C(C)=O)cc1.[Br-]
InChIInChI=1S/C20H17N3O3S.BrH/c1-3-11-22-19(16-5-4-6-18(12-16)23(25)26)13-27-20(22)21-17-9-7-15(8-10-17)14(2)24;/h3-10,12-13H,1,11H2,2H3;1H/p-1/b21-20-;
InChIKeyYUTFLGAKMCJLGW-CFRCJOIHSA-M
XLogP1.75
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 3321051
4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 9498727
4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125396
N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide
CID 44724074
4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23905664
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23995691
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid
CID 23762242
N-[4-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide
CID 23848032
3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 20994492
1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone
CID 159475520

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide?
The IUPAC name of 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide (CID 21203642) is 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide.
What is the SMILES notation for 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide?
The canonical SMILES for 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide is C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1ccc(C(C)=O)cc1.[Br-].
What is the InChIKey of 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide?
The InChIKey is YUTFLGAKMCJLGW-CFRCJOIHSA-M. The full InChI is InChI=1S/C20H17N3O3S.BrH/c1-3-11-22-19(16-5-4-6-18(12-16)23(25)26)13-27-20(22)21-17-9-7-15(8-10-17)14(2)24;/h3-10,12-13H,1,11H2,2H3;1H/p-1/b21-20-;.
What are the key properties of 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide?
1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide has a molecular weight of 459.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide is sourced from PubChem (CID 21203642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).