4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine

C25H23ClN2O2S — CID 18812994

IUPAC4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C25H23ClN2O2S/c1-3-29-22-13-9-20(10-14-22)27-25-28(21-11-15-23(16-12-21)30-4-2)24(17-31-25)18-5-7-19(26)8-6-18/h5-17H,3-4H2,1-2H3/b27-25-
InChIKeyUBBLCWHJBMPRML-RFBIWTDZSA-N
MW450.99 g/mol
LogP6.89
Rot. Bonds7

About 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine

4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 18812994) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID18812994
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC Name4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C25H23ClN2O2S/c1-3-29-22-13-9-20(10-14-22)27-25-28(21-11-15-23(16-12-21)30-4-2)24(17-31-25)18-5-7-19(26)8-6-18/h5-17H,3-4H2,1-2H3/b27-25-
InChIKeyUBBLCWHJBMPRML-RFBIWTDZSA-N
XLogP6.89
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 56.89
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine (CID 18812994) is 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine is CCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is UBBLCWHJBMPRML-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-3-29-22-13-9-20(10-14-22)27-25-28(21-11-15-23(16-12-21)30-4-2)24(17-31-25)18-5-7-19(26)8-6-18/h5-17H,3-4H2,1-2H3/b27-25-.
What are the key properties of 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine?
4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 450.99 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).