N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

C19H18BrN3OS — CID 110531470

IUPACN-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCCOc1ccc(/C=N\Nc2nc(-c3ccc(C)cc3)cs2)cc1Br
InChIInChI=1S/C19H18BrN3OS/c1-3-24-18-9-6-14(10-16(18)20)11-21-23-19-22-17(12-25-19)15-7-4-13(2)5-8-15/h4-12H,3H2,1-2H3,(H,22,23)/b21-11-
InChIKeyCEZDEQNEADSQTI-NHDPSOOVSA-N
MW416.34 g/mol
LogP5.73
Rot. Bonds6

About N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 110531470) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID110531470
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC NameN-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCCOc1ccc(/C=N\Nc2nc(-c3ccc(C)cc3)cs2)cc1Br
InChIInChI=1S/C19H18BrN3OS/c1-3-24-18-9-6-14(10-16(18)20)11-21-23-19-22-17(12-25-19)15-7-4-13(2)5-8-15/h4-12H,3H2,1-2H3,(H,22,23)/b21-11-
InChIKeyCEZDEQNEADSQTI-NHDPSOOVSA-N
XLogP5.73
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 27438623
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135473241
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336469
2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277479
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579187
N-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576876
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110533645
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
4-[(Z)-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135788950

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (CID 110531470) is N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is CCOc1ccc(/C=N\Nc2nc(-c3ccc(C)cc3)cs2)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is CEZDEQNEADSQTI-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H18BrN3OS/c1-3-24-18-9-6-14(10-16(18)20)11-21-23-19-22-17(12-25-19)15-7-4-13(2)5-8-15/h4-12H,3H2,1-2H3,(H,22,23)/b21-11-.
What are the key properties of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 416.34 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110531470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).