(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one

C17H18FN3O4S2 — CID 172945001

IUPAC(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Cc2ncc(F)s2)cc1
InChIInChI=1S/C17H18FN3O4S2/c1-27(23,24)13-4-2-12(3-5-13)17(20-21-6-8-25-9-7-21)14(22)10-16-19-11-15(18)26-16/h2-5,11H,6-10H2,1H3/b20-17+
InChIKeyXENHSVBZGYBQHI-LVZFUZTISA-N
MW411.48 g/mol
LogP1.53
Rot. Bonds6

About (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one

(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one (PubChem CID 172945001) has the molecular formula C17H18FN3O4S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one.

Molecular Properties

Compound Name(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one
PubChem CID172945001
Molecular FormulaC17H18FN3O4S2
Molecular Weight411.48 g/mol
Exact Mass411.07
IUPAC Name(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Cc2ncc(F)s2)cc1
InChIInChI=1S/C17H18FN3O4S2/c1-27(23,24)13-4-2-12(3-5-13)17(20-21-6-8-25-9-7-21)14(22)10-16-19-11-15(18)26-16/h2-5,11H,6-10H2,1H3/b20-17+
InChIKeyXENHSVBZGYBQHI-LVZFUZTISA-N
XLogP1.53
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one
CID 172946792
(2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide
CID 24999886
(1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one
CID 172984641
(1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one
CID 172935876
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide
CID 59285065
(1E)-1-(4-cyclopropylsulfonylphenyl)-3-[5-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]-1-[(3R)-oxolan-3-yl]oxyiminopropan-2-one
CID 172962335
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
CID 76631393
2-(4-methylsulfonylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 3546363
4-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 31534702
methyl 2-(5-fluoro-1,3-thiazol-2-yl)acetate
CID 131118432
5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 60502717
(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide
CID 59285032

Frequently Asked Questions

What is the IUPAC name of (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one?
The IUPAC name of (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one (CID 172945001) is (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one.
What is the SMILES notation for (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one?
The canonical SMILES for (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one is CS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Cc2ncc(F)s2)cc1.
What is the InChIKey of (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one?
The InChIKey is XENHSVBZGYBQHI-LVZFUZTISA-N. The full InChI is InChI=1S/C17H18FN3O4S2/c1-27(23,24)13-4-2-12(3-5-13)17(20-21-6-8-25-9-7-21)14(22)10-16-19-11-15(18)26-16/h2-5,11H,6-10H2,1H3/b20-17+.
What are the key properties of (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one?
(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one has a molecular weight of 411.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one is sourced from PubChem (CID 172945001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).