(2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide

C21H27N3O5S2 — CID 172937311

IUPAC(2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCOCCCO/N=C(/C(=O)Nc1ncc(CCO)s1)c1ccc(S(=O)C2CC2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-2-28-12-3-13-29-24-19(20(26)23-21-22-14-16(30-21)10-11-25)15-4-6-17(7-5-15)31(27)18-8-9-18/h4-7,14,18,25H,2-3,8-13H2,1H3,(H,22,23,26)/b24-19+
InChIKeyXWAJNLWWHSWYLE-LYBHJNIJSA-N
MW465.60 g/mol
LogP2.73
Rot. Bonds13

About (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide

(2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 172937311) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID172937311
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name(2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCOCCCO/N=C(/C(=O)Nc1ncc(CCO)s1)c1ccc(S(=O)C2CC2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-2-28-12-3-13-29-24-19(20(26)23-21-22-14-16(30-21)10-11-25)15-4-6-17(7-5-15)31(27)18-8-9-18/h4-7,14,18,25H,2-3,8-13H2,1H3,(H,22,23,26)/b24-19+
InChIKeyXWAJNLWWHSWYLE-LYBHJNIJSA-N
XLogP2.73
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(4-cyclopropylsulfonylphenyl)-2-(3-hydroxypropoxyimino)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide;molecular hydrogen
CID 172965442
(2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 172939179
(2E)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(3-methoxypropoxyimino)-2-(4-sulfanylphenyl)acetamide
CID 143392836
(2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide
CID 143721140
(2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 87419551
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-(3-hydroxypropoxyimino)acetamide
CID 76631190
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2-methoxyethoxyimino)acetamide
CID 76630698
N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
CID 76630845
2-(4-cyclopropylsulfonylphenyl)-2-[(2R)-2-(methoxymethoxy)propoxy]imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
CID 90906287
2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 123739387
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide
CID 74384019
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide
CID 24999981

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide (CID 172937311) is (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide is CCOCCCO/N=C(/C(=O)Nc1ncc(CCO)s1)c1ccc(S(=O)C2CC2)cc1.
What is the InChIKey of (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is XWAJNLWWHSWYLE-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-2-28-12-3-13-29-24-19(20(26)23-21-22-14-16(30-21)10-11-25)15-4-6-17(7-5-15)31(27)18-8-9-18/h4-7,14,18,25H,2-3,8-13H2,1H3,(H,22,23,26)/b24-19+.
What are the key properties of (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide?
(2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-cyclopropylsulfinylphenyl)-2-(3-ethoxypropoxyimino)-N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 172937311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).