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

C24H27N3O3S2 — CID 3525288

IUPAC3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CC2CCCO2)cc1)N1CCCC1
InChIInChI=1S/C24H27N3O3S2/c28-32(29,26-14-4-5-15-26)22-12-10-19(11-13-22)23-18-31-24(25-20-7-2-1-3-8-20)27(23)17-21-9-6-16-30-21/h1-3,7-8,10-13,18,21H,4-6,9,14-17H2/b25-24-
InChIKeyISDMZPGHXDDHSZ-IZHYLOQSSA-N
MW469.63 g/mol
LogP4.41
Rot. Bonds6

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

3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 3525288) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID3525288
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CC2CCCO2)cc1)N1CCCC1
InChIInChI=1S/C24H27N3O3S2/c28-32(29,26-14-4-5-15-26)22-12-10-19(11-13-22)23-18-31-24(25-20-7-2-1-3-8-20)27(23)17-21-9-6-16-30-21/h1-3,7-8,10-13,18,21H,4-6,9,14-17H2/b25-24-
InChIKeyISDMZPGHXDDHSZ-IZHYLOQSSA-N
XLogP4.41
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 3525288) is 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CC2CCCO2)cc1)N1CCCC1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is ISDMZPGHXDDHSZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c28-32(29,26-14-4-5-15-26)22-12-10-19(11-13-22)23-18-31-24(25-20-7-2-1-3-8-20)27(23)17-21-9-6-16-30-21/h1-3,7-8,10-13,18,21H,4-6,9,14-17H2/b25-24-.
What are the key properties of 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 469.63 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3525288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).