3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C22H25N3O3S2 — CID 18813136

IUPAC3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-25-21(16-29-22(25)23-19-8-4-17(2)5-9-19)18-6-10-20(11-7-18)30(26,27)24-12-14-28-15-13-24/h4-11,16H,3,12-15H2,1-2H3/b23-22-
InChIKeyFDVOOMZMYJUFLF-FCQUAONHSA-N
MW443.59 g/mol
LogP3.80
Rot. Bonds5

About 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 18813136) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID18813136
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-25-21(16-29-22(25)23-19-8-4-17(2)5-9-19)18-6-10-20(11-7-18)30(26,27)24-12-14-28-15-13-24/h4-11,16H,3,12-15H2,1-2H3/b23-22-
InChIKeyFDVOOMZMYJUFLF-FCQUAONHSA-N
XLogP3.80
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
CID 18813162
N-(4-ethoxyphenyl)-3-(2-methoxyethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813008
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
3-ethyl-N,4-bis(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813132
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
N-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813116
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812872
4-(4-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-3-pentan-3-yl-1,3-thiazol-2-imine
CID 23826839
3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 4701371
3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 1017711
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine
CID 5245422

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 18813136) is 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is CCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is FDVOOMZMYJUFLF-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-25-21(16-29-22(25)23-19-8-4-17(2)5-9-19)18-6-10-20(11-7-18)30(26,27)24-12-14-28-15-13-24/h4-11,16H,3,12-15H2,1-2H3/b23-22-.
What are the key properties of 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 443.59 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18813136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).