3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine

C27H27N3O3S2 — CID 4701371

IUPAC3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCc1ccc(Cn2c(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S2/c1-21-10-12-22(13-11-21)19-30-26(20-34-27(30)28-24-7-3-2-4-8-24)23-6-5-9-25(18-23)35(31,32)29-14-16-33-17-15-29/h2-13,18,20H,14-17,19H2,1H3/b28-27-
InChIKeySNSJIWXDSRCLPJ-DQSJHHFOSA-N
MW505.67 g/mol
LogP4.83
Rot. Bonds6

About 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine

3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 4701371) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID4701371
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC Name3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCc1ccc(Cn2c(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S2/c1-21-10-12-22(13-11-21)19-30-26(20-34-27(30)28-24-7-3-2-4-8-24)23-6-5-9-25(18-23)35(31,32)29-14-16-33-17-15-29/h2-13,18,20H,14-17,19H2,1H3/b28-27-
InChIKeySNSJIWXDSRCLPJ-DQSJHHFOSA-N
XLogP4.83
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 54.83
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

3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043
3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 1017711
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 4233270
4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 98185144
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
N-phenyl-3-(2-phenylethyl)-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701336
N-(4-methylphenyl)-3-[(4-methylphenyl)methyl]-4-phenyl-1,3-thiazol-2-imine
CID 18813249
N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
CID 17388964
4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 4701319
N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
CID 18813162
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
CID 3915117

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine (CID 4701371) is 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine is Cc1ccc(Cn2c(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs/c2=N\c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is SNSJIWXDSRCLPJ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-21-10-12-22(13-11-21)19-30-26(20-34-27(30)28-24-7-3-2-4-8-24)23-6-5-9-25(18-23)35(31,32)29-14-16-33-17-15-29/h2-13,18,20H,14-17,19H2,1H3/b28-27-.
What are the key properties of 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 505.67 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4701371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).