3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol

C22H24FN3O4S2 — CID 3558341

IUPAC3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1)N1CCOCC1
InChIInChI=1S/C22H24FN3O4S2/c23-18-4-6-19(7-5-18)24-22-26(10-1-13-27)21(16-31-22)17-2-8-20(9-3-17)32(28,29)25-11-14-30-15-12-25/h2-9,16,27H,1,10-15H2/b24-22-
InChIKeyMJPAKTWJCWPNIS-GYHWCHFESA-N
MW477.58 g/mol
LogP2.99
Rot. Bonds7

About 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol

3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol (PubChem CID 3558341) has the molecular formula C22H24FN3O4S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
PubChem CID3558341
Molecular FormulaC22H24FN3O4S2
Molecular Weight477.58 g/mol
Exact Mass477.12
IUPAC Name3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1)N1CCOCC1
InChIInChI=1S/C22H24FN3O4S2/c23-18-4-6-19(7-5-18)24-22-26(10-1-13-27)21(16-31-22)17-2-8-20(9-3-17)32(28,29)25-11-14-30-15-12-25/h2-9,16,27H,1,10-15H2/b24-22-
InChIKeyMJPAKTWJCWPNIS-GYHWCHFESA-N
XLogP2.99
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The IUPAC name of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol (CID 3558341) is 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1)N1CCOCC1.
What is the InChIKey of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The InChIKey is MJPAKTWJCWPNIS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24FN3O4S2/c23-18-4-6-19(7-5-18)24-22-26(10-1-13-27)21(16-31-22)17-2-8-20(9-3-17)32(28,29)25-11-14-30-15-12-25/h2-9,16,27H,1,10-15H2/b24-22-.
What are the key properties of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol has a molecular weight of 477.58 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol is sourced from PubChem (CID 3558341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).