(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine

C21H17BrN4O2S — CID 6906027

IUPAC(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O2S/c1-2-12-23-21-25(20(15-29-21)17-8-5-10-18(22)14-17)24-13-6-9-16-7-3-4-11-19(16)26(27)28/h2-11,13-15H,1,12H2/b9-6+,23-21-,24-13+
InChIKeyHHPCFBFOLYYCDN-ZGOGHQJLSA-N
MW469.36 g/mol
LogP5.52
Rot. Bonds7

About (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine

(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 6906027) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID6906027
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC Name(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O2S/c1-2-12-23-21-25(20(15-29-21)17-8-5-10-18(22)14-17)24-13-6-9-16-7-3-4-11-19(16)26(27)28/h2-11,13-15H,1,12H2/b9-6+,23-21-,24-13+
InChIKeyHHPCFBFOLYYCDN-ZGOGHQJLSA-N
XLogP5.52
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23769321
4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135841010
4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23795570
4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23905103
3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 135582135
4-(3-bromophenyl)-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2339862
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23798220
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23760996
N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23934163

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 6906027) is (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is HHPCFBFOLYYCDN-ZGOGHQJLSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-2-12-23-21-25(20(15-29-21)17-8-5-10-18(22)14-17)24-13-6-9-16-7-3-4-11-19(16)26(27)28/h2-11,13-15H,1,12H2/b9-6+,23-21-,24-13+.
What are the key properties of (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine?
(E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 469.36 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromophenyl)-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6906027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).