sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride

C12H15N6NaO7S2 — CID 173391978

IUPACsodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
SMILESC=C(C(N)=O)[C@H]1[C@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H14N6O7S2.Na.H/c1-4(9(13)19)8-7(11(21)18(8)27(22,23)24)16-10(20)6(17-25-2)5-3-26-12(14)15-5;;/h3,7-8H,1H2,2H3,(H2,13,19)(H2,14,15)(H,16,20)(H,22,23,24);;/q;+1;-1/t7-,8-;;/m0../s1
InChIKeyOVQCAYZUDVAWPI-FOMWZSOGSA-N
MW442.41 g/mol
LogP-5.27
Rot. Bonds7

About sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride

sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride (PubChem CID 173391978) has the molecular formula C12H15N6NaO7S2 and a molecular weight of 442.41 g/mol. Its IUPAC name is sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
PubChem CID173391978
Molecular FormulaC12H15N6NaO7S2
Molecular Weight442.41 g/mol
Exact Mass442.03
IUPAC Namesodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
SMILESC=C(C(N)=O)[C@H]1[C@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H14N6O7S2.Na.H/c1-4(9(13)19)8-7(11(21)18(8)27(22,23)24)16-10(20)6(17-25-2)5-3-26-12(14)15-5;;/h3,7-8H,1H2,2H3,(H2,13,19)(H2,14,15)(H,16,20)(H,22,23,24);;/q;+1;-1/t7-,8-;;/m0../s1
InChIKeyOVQCAYZUDVAWPI-FOMWZSOGSA-N
XLogP-5.27
TPSA207.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 5-5.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride with MolForge

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Related Compounds

2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
CID 88627832
(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
sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
CID 173396556
(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
(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid
CID 88615525
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-prop-2-enoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88628836
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 86740445
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 54021152

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?
The IUPAC name of sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride (CID 173391978) is sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?
The canonical SMILES for sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride is C=C(C(N)=O)[C@H]1[C@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?
The InChIKey is OVQCAYZUDVAWPI-FOMWZSOGSA-N. The full InChI is InChI=1S/C12H14N6O7S2.Na.H/c1-4(9(13)19)8-7(11(21)18(8)27(22,23)24)16-10(20)6(17-25-2)5-3-26-12(14)15-5;;/h3,7-8H,1H2,2H3,(H2,13,19)(H2,14,15)(H,16,20)(H,22,23,24);;/q;+1;-1/t7-,8-;;/m0../s1.
What are the key properties of sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?
sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride has a molecular weight of 442.41 g/mol, XLogP of -5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride is sourced from PubChem (CID 173391978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).