N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C27H27N3O2S2 — CID 4055319

IUPACN-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C27H27N3O2S2/c31-34(32,29-18-7-8-19-29)25-15-13-23(14-16-25)26-21-33-27(28-24-11-5-2-6-12-24)30(26)20-17-22-9-3-1-4-10-22/h1-6,9-16,21H,7-8,17-20H2/b28-27-
InChIKeyDFTWXBTZHXSYFC-DQSJHHFOSA-N
MW489.67 g/mol
LogP5.48
Rot. Bonds7

About N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 4055319) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID4055319
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC NameN-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C27H27N3O2S2/c31-34(32,29-18-7-8-19-29)25-15-13-23(14-16-25)26-21-33-27(28-24-11-5-2-6-12-24)30(26)20-17-22-9-3-1-4-10-22/h1-6,9-16,21H,7-8,17-20H2/b28-27-
InChIKeyDFTWXBTZHXSYFC-DQSJHHFOSA-N
XLogP5.48
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.48
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 N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 4055319) is N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1)N1CCCC1.
What is the InChIKey of N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is DFTWXBTZHXSYFC-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c31-34(32,29-18-7-8-19-29)25-15-13-23(14-16-25)26-21-33-27(28-24-11-5-2-6-12-24)30(26)20-17-22-9-3-1-4-10-22/h1-6,9-16,21H,7-8,17-20H2/b28-27-.
What are the key properties of N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 489.67 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4055319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).