4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine

C27H28N2O2S — CID 4103059

IUPAC4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3cccc(C)c3C)n2-c2cccc(C)c2C)c1
InChIInChI=1S/C27H28N2O2S/c1-17-9-7-11-23(19(17)3)28-27-29(24-12-8-10-18(2)20(24)4)25(16-32-27)22-15-21(30-5)13-14-26(22)31-6/h7-16H,1-6H3/b28-27-
InChIKeyOXQKPZQFBZNADZ-DQSJHHFOSA-N
MW444.60 g/mol
LogP6.69
Rot. Bonds5

About 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine

4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine (PubChem CID 4103059) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine
PubChem CID4103059
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3cccc(C)c3C)n2-c2cccc(C)c2C)c1
InChIInChI=1S/C27H28N2O2S/c1-17-9-7-11-23(19(17)3)28-27-29(24-12-8-10-18(2)20(24)4)25(16-32-27)22-15-21(30-5)13-14-26(22)31-6/h7-16H,1-6H3/b28-27-
InChIKeyOXQKPZQFBZNADZ-DQSJHHFOSA-N
XLogP6.69
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.69
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-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine (CID 4103059) is 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3cccc(C)c3C)n2-c2cccc(C)c2C)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine?
The InChIKey is OXQKPZQFBZNADZ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-17-9-7-11-23(19(17)3)28-27-29(24-12-8-10-18(2)20(24)4)25(16-32-27)22-15-21(30-5)13-14-26(22)31-6/h7-16H,1-6H3/b28-27-.
What are the key properties of 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine?
4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine has a molecular weight of 444.60 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-N,3-bis(2,3-dimethylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4103059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).