4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

C17H13BrN4O2S2 — CID 2395649

IUPAC4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13BrN4O2S2/c1-2-9-19-17-21(14(11-25-17)15-7-8-16(18)26-15)20-10-12-3-5-13(6-4-12)22(23)24/h2-8,10-11H,1,9H2/b19-17-,20-10?
InChIKeyFGKKHKNXRYMALI-FCJVRLCASA-N
MW449.36 g/mol
LogP4.92
Rot. Bonds6

About 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 2395649) has the molecular formula C17H13BrN4O2S2 and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID2395649
Molecular FormulaC17H13BrN4O2S2
Molecular Weight449.36 g/mol
Exact Mass447.97
IUPAC Name4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13BrN4O2S2/c1-2-9-19-17-21(14(11-25-17)15-7-8-16(18)26-15)20-10-12-3-5-13(6-4-12)22(23)24/h2-8,10-11H,1,9H2/b19-17-,20-10?
InChIKeyFGKKHKNXRYMALI-FCJVRLCASA-N
XLogP4.92
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675446
(E)-4-(4-nitrophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675455
(E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6904245
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675445
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
CID 90675462
N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23906285
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675463
N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 2368179
N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 2385700
N-methyl-4-(4-nitrophenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2388543
4-(5-bromothiophen-2-yl)-3-[(2-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2395654
4-(3-bromophenyl)-N-(4-methylphenyl)-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 3472396

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 2395649) is 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is FGKKHKNXRYMALI-FCJVRLCASA-N. The full InChI is InChI=1S/C17H13BrN4O2S2/c1-2-9-19-17-21(14(11-25-17)15-7-8-16(18)26-15)20-10-12-3-5-13(6-4-12)22(23)24/h2-8,10-11H,1,9H2/b19-17-,20-10?.
What are the key properties of 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 449.36 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-3-[(4-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2395649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).