4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide

C18H17BrClN3O2S — CID 73450398

IUPAC4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide
SMILESBr.COc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C18H16ClN3O2S.BrH/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);1H
InChIKeyBCXWBRRKLYLKOK-UHFFFAOYSA-N
MW454.78 g/mol
LogP5.50
Rot. Bonds6

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

4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide (PubChem CID 73450398) has the molecular formula C18H17BrClN3O2S and a molecular weight of 454.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide
PubChem CID73450398
Molecular FormulaC18H17BrClN3O2S
Molecular Weight454.78 g/mol
Exact Mass452.99
IUPAC Name4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide
SMILESBr.COc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C18H16ClN3O2S.BrH/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);1H
InChIKeyBCXWBRRKLYLKOK-UHFFFAOYSA-N
XLogP5.50
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 55.50
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

4-(4-chlorophenyl)-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5450131
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 136781775
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531994
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579129
2-chloro-4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136781753
2-chloro-4-[(Z)-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136781777
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178
N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110533645
N-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110532002

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide (CID 73450398) is 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide is Br.COc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cs2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is BCXWBRRKLYLKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S.BrH/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);1H.
What are the key properties of 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide?
4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 454.78 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 73450398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).