sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate

C11H11ClN5NaO7S2 — CID 173440382

IUPACsodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCON=C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1nc(Cl)sc1NC(C)=O.[Na+]
InChIInChI=1S/C11H12ClN5O7S2.Na/c1-4(18)13-9-7(15-11(12)25-9)6(16-24-2)8(19)14-5-3-17(10(5)20)26(21,22)23;/h5H,3H2,1-2H3,(H,13,18)(H,14,19)(H,21,22,23);/q;+1/p-1
InChIKeyWDPUQCLWRGUCPQ-UHFFFAOYSA-M
MW447.81 g/mol
LogP-4.10
Rot. Bonds6

About sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 173440382) has the molecular formula C11H11ClN5NaO7S2 and a molecular weight of 447.81 g/mol. Its IUPAC name is sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID173440382
Molecular FormulaC11H11ClN5NaO7S2
Molecular Weight447.81 g/mol
Exact Mass446.97
IUPAC Namesodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCON=C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1nc(Cl)sc1NC(C)=O.[Na+]
InChIInChI=1S/C11H12ClN5O7S2.Na/c1-4(18)13-9-7(15-11(12)25-9)6(16-24-2)8(19)14-5-3-17(10(5)20)26(21,22)23;/h5H,3H2,1-2H3,(H,13,18)(H,14,19)(H,21,22,23);/q;+1/p-1
InChIKeyWDPUQCLWRGUCPQ-UHFFFAOYSA-M
XLogP-4.10
TPSA170.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 5-4.10
H-Bond Donors ≤ 52
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 sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate 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 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
CID 173396218
potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23680750
3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 173434599
sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 88628859
sodium 2-[(4S)-4-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 173368628
sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate
CID 173396583
sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate
CID 86740405
potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate
CID 23680735
sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate
CID 88703971
(2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88628840
sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate
CID 88659659
3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54424086

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate (CID 173440382) is sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate is CON=C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1nc(Cl)sc1NC(C)=O.[Na+].
What is the InChIKey of sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is WDPUQCLWRGUCPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12ClN5O7S2.Na/c1-4(18)13-9-7(15-11(12)25-9)6(16-24-2)8(19)14-5-3-17(10(5)20)26(21,22)23;/h5H,3H2,1-2H3,(H,13,18)(H,14,19)(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 447.81 g/mol, XLogP of -4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 173440382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).