3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid

C10H12FN5O6S2 — CID 19992087

IUPAC3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1CF)c1csc(N)n1
InChIInChI=1S/C10H12FN5O6S2/c1-22-15-6(4-3-23-10(12)13-4)8(17)14-7-5(2-11)16(9(7)18)24(19,20)21/h3,5,7H,2H2,1H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-6-
InChIKeyBCQMDZYFTBSGBJ-UUASQNMZSA-N
MW381.37 g/mol
LogP-1.46
Rot. Bonds6

About 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 19992087) has the molecular formula C10H12FN5O6S2 and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
PubChem CID19992087
Molecular FormulaC10H12FN5O6S2
Molecular Weight381.37 g/mol
Exact Mass381.02
IUPAC Name3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1CF)c1csc(N)n1
InChIInChI=1S/C10H12FN5O6S2/c1-22-15-6(4-3-23-10(12)13-4)8(17)14-7-5(2-11)16(9(7)18)24(19,20)21/h3,5,7H,2H2,1H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-6-
InChIKeyBCQMDZYFTBSGBJ-UUASQNMZSA-N
XLogP-1.46
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 88628878
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
CID 88647240
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid
CID 21244945
(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
CID 57194232
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonic acid
CID 88629226
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 171319130
sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
CID 173396556
(3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine
CID 88615593
1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
CID 171319129
2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid
CID 177385413
2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608
2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid
CID 54347523

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid (CID 19992087) is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid is CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1CF)c1csc(N)n1.
What is the InChIKey of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid?
The InChIKey is BCQMDZYFTBSGBJ-UUASQNMZSA-N. The full InChI is InChI=1S/C10H12FN5O6S2/c1-22-15-6(4-3-23-10(12)13-4)8(17)14-7-5(2-11)16(9(7)18)24(19,20)21/h3,5,7H,2H2,1H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-6-.
What are the key properties of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid?
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 381.37 g/mol, XLogP of -1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 19992087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).