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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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).