2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide

C17H19N3O5S2 — CID 123739944

IUPAC2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
SMILESC[C@H](CO)ON=C(C(=O)Nc1nccs1)c1ccc(S(O)(O)C2=CC2)cc1
InChIInChI=1S/C17H19N3O5S2/c1-11(10-21)25-20-15(16(22)19-17-18-8-9-26-17)12-2-4-13(5-3-12)27(23,24)14-6-7-14/h2-6,8-9,11,21,23-24H,7,10H2,1H3,(H,18,19,22)/t11-/m1/s1
InChIKeyUKFFDWIJCYXWLE-LLVKDONJSA-N
MW409.49 g/mol
LogP3.28
Rot. Bonds8

About 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide

2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 123739944) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
PubChem CID123739944
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
SMILESC[C@H](CO)ON=C(C(=O)Nc1nccs1)c1ccc(S(O)(O)C2=CC2)cc1
InChIInChI=1S/C17H19N3O5S2/c1-11(10-21)25-20-15(16(22)19-17-18-8-9-26-17)12-2-4-13(5-3-12)27(23,24)14-6-7-14/h2-6,8-9,11,21,23-24H,7,10H2,1H3,(H,18,19,22)/t11-/m1/s1
InChIKeyUKFFDWIJCYXWLE-LLVKDONJSA-N
XLogP3.28
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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)-2-[2-(2-oxopyrrolidin-1-yl)ethoxyimino]-N-(1,3-thiazol-2-yl)acetamide
CID 76631216
2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 91303744
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313
2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide
CID 123762126
2-(4-cyclopropylsulfonylphenyl)-2-(pyridin-3-ylmethoxyimino)-N-(1,3-thiazol-2-yl)acetamide
CID 76630210
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-2-oxooxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 91570363
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide
CID 123943491
2-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyiminoacetamide
CID 91606387
N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 76630312
2-[(4-methylphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 3613699

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide (CID 123739944) is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide is C[C@H](CO)ON=C(C(=O)Nc1nccs1)c1ccc(S(O)(O)C2=CC2)cc1.
What is the InChIKey of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UKFFDWIJCYXWLE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-11(10-21)25-20-15(16(22)19-17-18-8-9-26-17)12-2-4-13(5-3-12)27(23,24)14-6-7-14/h2-6,8-9,11,21,23-24H,7,10H2,1H3,(H,18,19,22)/t11-/m1/s1.
What are the key properties of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 409.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 123739944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).