(E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

C23H20BrN3OS2 — CID 6906254

IUPAC(E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2/N=C/c2ccc(C)cc2C)cc1
InChIInChI=1S/C23H20BrN3OS2/c1-15-4-5-17(16(2)12-15)13-25-27-20(21-10-11-22(24)30-21)14-29-23(27)26-18-6-8-19(28-3)9-7-18/h4-14H,1-3H3/b25-13+,26-23-
InChIKeyCQCOSPJQARMJBY-SCHRPIHLSA-N
MW498.47 g/mol
LogP6.78
Rot. Bonds5

About (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

(E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 6906254) has the molecular formula C23H20BrN3OS2 and a molecular weight of 498.47 g/mol. Its IUPAC name is (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
PubChem CID6906254
Molecular FormulaC23H20BrN3OS2
Molecular Weight498.47 g/mol
Exact Mass497.02
IUPAC Name(E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2/N=C/c2ccc(C)cc2C)cc1
InChIInChI=1S/C23H20BrN3OS2/c1-15-4-5-17(16(2)12-15)13-25-27-20(21-10-11-22(24)30-21)14-29-23(27)26-18-6-8-19(28-3)9-7-18/h4-14H,1-3H3/b25-13+,26-23-
InChIKeyCQCOSPJQARMJBY-SCHRPIHLSA-N
XLogP6.78
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904251
3-[(2,5-dimethylphenyl)methylideneamino]-N-(3-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine
CID 2472240
4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine
CID 2400149
N-(3-methoxyphenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23857374
(Z)-3-[(Z)-(2,4-dimethylphenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 7975591
4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135721919
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 2415514
4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2339004
4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2434003
3-[(4-methoxyphenyl)methylideneamino]-N-methyl-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 3335144
(E)-4-(4-chlorophenyl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 6906377
4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135710039

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 6906254) is (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2/N=C/c2ccc(C)cc2C)cc1.
What is the InChIKey of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is CQCOSPJQARMJBY-SCHRPIHLSA-N. The full InChI is InChI=1S/C23H20BrN3OS2/c1-15-4-5-17(16(2)12-15)13-25-27-20(21-10-11-22(24)30-21)14-29-23(27)26-18-6-8-19(28-3)9-7-18/h4-14H,1-3H3/b25-13+,26-23-.
What are the key properties of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
(E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 498.47 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-bromothiophen-2-yl)-3-[(E)-(2,4-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6906254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).