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

C23H27N3O2S2 — CID 1251774

IUPAC3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C23H27N3O2S2/c1-18(2)16-26-22(17-29-23(26)24-20-8-4-3-5-9-20)19-10-12-21(13-11-19)30(27,28)25-14-6-7-15-25/h3-5,8-13,17-18H,6-7,14-16H2,1-2H3/b24-23-
InChIKeyLEUWKQPQFRXBOR-VHXPQNKSSA-N
MW441.62 g/mol
LogP4.89
Rot. Bonds6

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

3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 1251774) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID1251774
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC Name3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C23H27N3O2S2/c1-18(2)16-26-22(17-29-23(26)24-20-8-4-3-5-9-20)19-10-12-21(13-11-19)30(27,28)25-14-6-7-15-25/h3-5,8-13,17-18H,6-7,14-16H2,1-2H3/b24-23-
InChIKeyLEUWKQPQFRXBOR-VHXPQNKSSA-N
XLogP4.89
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.89
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 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 1251774) is 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is CC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1.
What is the InChIKey of 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is LEUWKQPQFRXBOR-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-18(2)16-26-22(17-29-23(26)24-20-8-4-3-5-9-20)19-10-12-21(13-11-19)30(27,28)25-14-6-7-15-25/h3-5,8-13,17-18H,6-7,14-16H2,1-2H3/b24-23-.
What are the key properties of 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 441.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 1251774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).