N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine

C30H31N3OS — CID 5021468

IUPACN-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
SMILESCc1cc(C)c(-c2cs/c(=N\CC3CCCO3)n2N=Cc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C30H31N3OS/c1-21-16-23(3)28(17-22(21)2)29-20-35-30(31-19-27-10-7-15-34-27)33(29)32-18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16-18,20,27H,7,10,15,19H2,1-3H3/b31-30-,32-18?
InChIKeyIEOFMUMONDYOIY-RZRLTFHKSA-N
MW481.67 g/mol
LogP6.77
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine

N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine (PubChem CID 5021468) has the molecular formula C30H31N3OS and a molecular weight of 481.67 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
PubChem CID5021468
Molecular FormulaC30H31N3OS
Molecular Weight481.67 g/mol
Exact Mass481.22
IUPAC NameN-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
SMILESCc1cc(C)c(-c2cs/c(=N\CC3CCCO3)n2N=Cc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C30H31N3OS/c1-21-16-23(3)28(17-22(21)2)29-20-35-30(31-19-27-10-7-15-34-27)33(29)32-18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16-18,20,27H,7,10,15,19H2,1-3H3/b31-30-,32-18?
InChIKeyIEOFMUMONDYOIY-RZRLTFHKSA-N
XLogP6.77
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 56.77
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

(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)-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-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 5126572
(Z)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazol-2-imine
CID 7974603
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
(Z)-4-(2-fluorophenyl)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974672
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)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974688
(Z)-4-(3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 8825792
4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol
CID 46698799

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine (CID 5021468) is N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine is Cc1cc(C)c(-c2cs/c(=N\CC3CCCO3)n2N=Cc2ccc(-c3ccccc3)cc2)cc1C.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine?
The InChIKey is IEOFMUMONDYOIY-RZRLTFHKSA-N. The full InChI is InChI=1S/C30H31N3OS/c1-21-16-23(3)28(17-22(21)2)29-20-35-30(31-19-27-10-7-15-34-27)33(29)32-18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16-18,20,27H,7,10,15,19H2,1-3H3/b31-30-,32-18?.
What are the key properties of N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine?
N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine has a molecular weight of 481.67 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5021468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).