4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

C22H22BrN3OS — CID 5126572

IUPAC4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-c3ccc(Br)cc3)cs/c2=N\CC2CCCO2)cc1
InChIInChI=1S/C22H22BrN3OS/c1-16-4-6-17(7-5-16)13-25-26-21(18-8-10-19(23)11-9-18)15-28-22(26)24-14-20-3-2-12-27-20/h4-11,13,15,20H,2-3,12,14H2,1H3/b24-22-,25-13?
InChIKeyQJEWFMOMHGMGEX-ZJDDHNLJSA-N
MW456.41 g/mol
LogP5.25
Rot. Bonds5

About 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 5126572) has the molecular formula C22H22BrN3OS and a molecular weight of 456.41 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
PubChem CID5126572
Molecular FormulaC22H22BrN3OS
Molecular Weight456.41 g/mol
Exact Mass455.07
IUPAC Name4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-c3ccc(Br)cc3)cs/c2=N\CC2CCCO2)cc1
InChIInChI=1S/C22H22BrN3OS/c1-16-4-6-17(7-5-16)13-25-26-21(18-8-10-19(23)11-9-18)15-28-22(26)24-14-20-3-2-12-27-20/h4-11,13,15,20H,2-3,12,14H2,1H3/b24-22-,25-13?
InChIKeyQJEWFMOMHGMGEX-ZJDDHNLJSA-N
XLogP5.25
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-3-[(4-ethylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 4016060
4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 5218409
N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 5021468
4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7974775
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3480787
(Z)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazol-2-imine
CID 7974603
(Z)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 6599706
(Z)-4-(2-fluorophenyl)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974672
(Z)-4-(3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 8825792
(Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974688
(Z)-N-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-pyridin-2-ylmethylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 7974519
4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2364898

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (CID 5126572) is 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is Cc1ccc(C=Nn2c(-c3ccc(Br)cc3)cs/c2=N\CC2CCCO2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The InChIKey is QJEWFMOMHGMGEX-ZJDDHNLJSA-N. The full InChI is InChI=1S/C22H22BrN3OS/c1-16-4-6-17(7-5-16)13-25-26-21(18-8-10-19(23)11-9-18)15-28-22(26)24-14-20-3-2-12-27-20/h4-11,13,15,20H,2-3,12,14H2,1H3/b24-22-,25-13?.
What are the key properties of 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 456.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5126572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).