N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide

C8H13N3O4S2 — CID 64555946

IUPACN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc(/C(C)=N/O)cs1
InChIInChI=1S/C8H13N3O4S2/c1-6(10-12)7-5-16-8(9-7)11-17(13,14)4-3-15-2/h5,12H,3-4H2,1-2H3,(H,9,11)/b10-6+
InChIKeyMTKYHBDFRQLPDJ-UXBLZVDNSA-N
MW279.34 g/mol
LogP0.73
Rot. Bonds6

About N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide

N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide (PubChem CID 64555946) has the molecular formula C8H13N3O4S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide
PubChem CID64555946
Molecular FormulaC8H13N3O4S2
Molecular Weight279.34 g/mol
Exact Mass279.03
IUPAC NameN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc(/C(C)=N/O)cs1
InChIInChI=1S/C8H13N3O4S2/c1-6(10-12)7-5-16-8(9-7)11-17(13,14)4-3-15-2/h5,12H,3-4H2,1-2H3,(H,9,11)/b10-6+
InChIKeyMTKYHBDFRQLPDJ-UXBLZVDNSA-N
XLogP0.73
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]methanesulfonamide
CID 77046918
methyl 2-[2-(2-methoxyethylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 55014446
N-[1-[2-(2-methylpropylsulfamoylamino)-1,3-thiazol-4-yl]ethylidene]hydroxylamine
CID 104978674
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-(oxolan-2-yl)methanesulfonamide
CID 77046674
5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
CID 77047038
2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 77046639
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide
CID 77046980
methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 80655416
4-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106314716
N-(4-acetyl-1,3-thiazol-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82842542
5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 79095459
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115184

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide (CID 64555946) is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1nc(/C(C)=N/O)cs1.
What is the InChIKey of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide?
The InChIKey is MTKYHBDFRQLPDJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H13N3O4S2/c1-6(10-12)7-5-16-8(9-7)11-17(13,14)4-3-15-2/h5,12H,3-4H2,1-2H3,(H,9,11)/b10-6+.
What are the key properties of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide?
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide has a molecular weight of 279.34 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 64555946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).