4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C17H12BrCl2N3OS — CID 42370874

IUPAC4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1c(Cl)cc(Cl)cc1/C=N\Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H12BrCl2N3OS/c1-24-16-11(6-13(19)7-14(16)20)8-21-23-17-22-15(9-25-17)10-2-4-12(18)5-3-10/h2-9H,1H3,(H,22,23)/b21-8-
InChIKeyXCAROJQIXUYUKZ-WNFQYIGGSA-N
MW457.18 g/mol
LogP6.33
Rot. Bonds5

About 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 42370874) has the molecular formula C17H12BrCl2N3OS and a molecular weight of 457.18 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID42370874
Molecular FormulaC17H12BrCl2N3OS
Molecular Weight457.18 g/mol
Exact Mass454.93
IUPAC Name4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1c(Cl)cc(Cl)cc1/C=N\Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H12BrCl2N3OS/c1-24-16-11(6-13(19)7-14(16)20)8-21-23-17-22-15(9-25-17)10-2-4-12(18)5-3-10/h2-9H,1H3,(H,22,23)/b21-8-
InChIKeyXCAROJQIXUYUKZ-WNFQYIGGSA-N
XLogP6.33
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.18
LogP ≤ 56.33
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)-(3,5-dichloro-2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110531999
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531994
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531201
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110532002
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410
4-(4-chlorophenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2845165
4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110530316
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533887
N-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110531466
4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110530317

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 42370874) is 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is COc1c(Cl)cc(Cl)cc1/C=N\Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is XCAROJQIXUYUKZ-WNFQYIGGSA-N. The full InChI is InChI=1S/C17H12BrCl2N3OS/c1-24-16-11(6-13(19)7-14(16)20)8-21-23-17-22-15(9-25-17)10-2-4-12(18)5-3-10/h2-9H,1H3,(H,22,23)/b21-8-.
What are the key properties of 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 457.18 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 42370874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).