4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C19H15BrN4O3S — CID 135841010

IUPAC4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C19H15BrN4O3S/c1-2-9-21-19-23(22-11-14-10-15(20)5-8-18(14)25)17(12-28-19)13-3-6-16(7-4-13)24(26)27/h2-8,10-12,25H,1,9H2/b21-19-,22-11?
InChIKeyFIDLHRVSVYQSEU-VXVAVIQKSA-N
MW459.33 g/mol
LogP4.56
Rot. Bonds6

About 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol

4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135841010) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135841010
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC Name4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C19H15BrN4O3S/c1-2-9-21-19-23(22-11-14-10-15(20)5-8-18(14)25)17(12-28-19)13-3-6-16(7-4-13)24(26)27/h2-8,10-12,25H,1,9H2/b21-19-,22-11?
InChIKeyFIDLHRVSVYQSEU-VXVAVIQKSA-N
XLogP4.56
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 136799832
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990
3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23760996
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
CID 6218688
4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol
CID 135575417
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347
(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
N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23850330
4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23905103
4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135713289
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135841010) is 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C=CC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is FIDLHRVSVYQSEU-VXVAVIQKSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c1-2-9-21-19-23(22-11-14-10-15(20)5-8-18(14)25)17(12-28-19)13-3-6-16(7-4-13)24(26)27/h2-8,10-12,25H,1,9H2/b21-19-,22-11?.
What are the key properties of 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 459.33 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135841010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).