(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid

C17H18N6O7S2 — CID 57266958

IUPAC(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CNC(=O)c1ccccc1)c1csc(N)n1
InChIInChI=1S/C17H18N6O7S2/c1-30-22-12(10-8-31-17(18)20-10)15(25)21-13-11(23(16(13)26)32(27,28)29)7-19-14(24)9-5-3-2-4-6-9/h2-6,8,11,13H,7H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,28,29)/t11-,13+/m0/s1
InChIKeyMTWXTITXFQTKSK-WCQYABFASA-N
MW482.50 g/mol
LogP-1.00
Rot. Bonds8

About (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid

(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 57266958) has the molecular formula C17H18N6O7S2 and a molecular weight of 482.50 g/mol. Its IUPAC name is (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid
PubChem CID57266958
Molecular FormulaC17H18N6O7S2
Molecular Weight482.50 g/mol
Exact Mass482.07
IUPAC Name(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CNC(=O)c1ccccc1)c1csc(N)n1
InChIInChI=1S/C17H18N6O7S2/c1-30-22-12(10-8-31-17(18)20-10)15(25)21-13-11(23(16(13)26)32(27,28)29)7-19-14(24)9-5-3-2-4-6-9/h2-6,8,11,13H,7H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,28,29)/t11-,13+/m0/s1
InChIKeyMTWXTITXFQTKSK-WCQYABFASA-N
XLogP-1.00
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate
CID 88627512
(2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88628249
(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
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonic acid
CID 88629226
(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
CID 57194232
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
CID 19992087
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid
CID 88647997
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid
CID 21244945
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-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 173396065
2-[[2-[[2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 57195567

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid (CID 57266958) is (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid is CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CNC(=O)c1ccccc1)c1csc(N)n1.
What is the InChIKey of (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid?
The InChIKey is MTWXTITXFQTKSK-WCQYABFASA-N. The full InChI is InChI=1S/C17H18N6O7S2/c1-30-22-12(10-8-31-17(18)20-10)15(25)21-13-11(23(16(13)26)32(27,28)29)7-19-14(24)9-5-3-2-4-6-9/h2-6,8,11,13H,7H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,28,29)/t11-,13+/m0/s1.
What are the key properties of (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid?
(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 482.50 g/mol, XLogP of -1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57266958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).