2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide

C11H11ClFN5O4S — CID 54441655

IUPAC2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide
SMILESCON=C(C(=O)NC1C(=O)NC1F)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C11H11ClFN5O4S/c1-22-18-6(9(20)16-7-8(13)17-10(7)21)4-3-23-11(14-4)15-5(19)2-12/h3,7-8H,2H2,1H3,(H,16,20)(H,17,21)(H,14,15,19)
InChIKeyWONGWASOKZNYNK-UHFFFAOYSA-N
MW363.76 g/mol
LogP-0.42
Rot. Bonds6

About 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide (PubChem CID 54441655) has the molecular formula C11H11ClFN5O4S and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide
PubChem CID54441655
Molecular FormulaC11H11ClFN5O4S
Molecular Weight363.76 g/mol
Exact Mass363.02
IUPAC Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide
SMILESCON=C(C(=O)NC1C(=O)NC1F)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C11H11ClFN5O4S/c1-22-18-6(9(20)16-7-8(13)17-10(7)21)4-3-23-11(14-4)15-5(19)2-12/h3,7-8H,2H2,1H3,(H,16,20)(H,17,21)(H,14,15,19)
InChIKeyWONGWASOKZNYNK-UHFFFAOYSA-N
XLogP-0.42
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate
CID 54348552
(2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide
CID 88700803
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-[(2R,3S)-2-hydroxy-1-methyl-4-oxoazetidin-3-yl]-2-methoxyiminoacetamide
CID 173420867
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2S,3S)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidin-3-yl]acetamide
CID 13341829
methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate
CID 173430997
methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 21244525
methyl (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 173396301
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-[2-(4-chlorophenyl)-4-hydroxyazetidin-3-yl]-2-methoxyiminoacetamide
CID 88643756
methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 88628865
ethyl 3-[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate
CID 173410358
[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate
CID 54150686
methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 14230748

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide (CID 54441655) is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide is CON=C(C(=O)NC1C(=O)NC1F)c1csc(NC(=O)CCl)n1.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide?
The InChIKey is WONGWASOKZNYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN5O4S/c1-22-18-6(9(20)16-7-8(13)17-10(7)21)4-3-23-11(14-4)15-5(19)2-12/h3,7-8H,2H2,1H3,(H,16,20)(H,17,21)(H,14,15,19).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide?
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide has a molecular weight of 363.76 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide is sourced from PubChem (CID 54441655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).