4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C18H16BrN3O2S — CID 1184402

IUPAC4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc1OC
InChIInChI=1S/C18H16BrN3O2S/c1-23-16-8-3-12(9-17(16)24-2)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11H,1-2H3,(H,21,22)
InChIKeyRQRZKQSSRUAUKO-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.04
Rot. Bonds6

About 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 1184402) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID1184402
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc1OC
InChIInChI=1S/C18H16BrN3O2S/c1-23-16-8-3-12(9-17(16)24-2)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11H,1-2H3,(H,21,22)
InChIKeyRQRZKQSSRUAUKO-UHFFFAOYSA-N
XLogP5.04
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
4-(4-chlorophenyl)-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5450131
4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 73450398
[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3892519
N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110533645
4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135473241
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533321
2-chloro-4-[(Z)-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136781777
N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578617
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110530024
4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 1184402) is 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is COc1ccc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc1OC.
What is the InChIKey of 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is RQRZKQSSRUAUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-23-16-8-3-12(9-17(16)24-2)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11H,1-2H3,(H,21,22).
What are the key properties of 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 418.32 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 1184402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).