4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

C21H21ClN2O2S — CID 3432436

IUPAC4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-25-18-10-8-17(9-11-18)23-21-24(13-19-3-2-12-26-19)20(14-27-21)15-4-6-16(22)7-5-15/h4-11,14,19H,2-3,12-13H2,1H3/b23-21-
InChIKeyYZSZILUABQDXCL-LNVKXUELSA-N
MW400.93 g/mol
LogP5.29
Rot. Bonds5

About 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 3432436) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
PubChem CID3432436
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-25-18-10-8-17(9-11-18)23-21-24(13-19-3-2-12-26-19)20(14-27-21)15-4-6-16(22)7-5-15/h4-11,14,19H,2-3,12-13H2,1H3/b23-21-
InChIKeyYZSZILUABQDXCL-LNVKXUELSA-N
XLogP5.29
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7720864
N-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23793851
4-(6-methoxynaphthalen-2-yl)-3-(oxolan-2-ylmethyl)-N-phenyl-1,3-thiazol-2-imine
CID 23761409
4-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23770098
N-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)-4-phenyl-1,3-thiazol-2-imine
CID 23796102
N-(4-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 2435615
4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23933201
N-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813116
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23799143
N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 27350353
N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5245119
3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 3525288

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (CID 3432436) is 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CC2CCCO2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The InChIKey is YZSZILUABQDXCL-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-25-18-10-8-17(9-11-18)23-21-24(13-19-3-2-12-26-19)20(14-27-21)15-4-6-16(22)7-5-15/h4-11,14,19H,2-3,12-13H2,1H3/b23-21-.
What are the key properties of 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 400.93 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3432436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).