sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate

C17H16N5NaO6S2 — CID 88703971

IUPACsodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate
SMILESCO/N=C(\C(=O)Nc1cccc(/C=C\C2CN(S(=O)(=O)[O-])C2=O)c1)c1csc(N)n1.[Na+]
InChIInChI=1S/C17H17N5O6S2.Na/c1-28-21-14(13-9-29-17(18)20-13)15(23)19-12-4-2-3-10(7-12)5-6-11-8-22(16(11)24)30(25,26)27;/h2-7,9,11H,8H2,1H3,(H2,18,20)(H,19,23)(H,25,26,27);/q;+1/p-1/b6-5-,21-14-;
InChIKeyCWDABOCZDNGGKZ-QBGRDQTESA-M
MW473.47 g/mol
LogP-2.35
Rot. Bonds7

About sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate

sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate (PubChem CID 88703971) has the molecular formula C17H16N5NaO6S2 and a molecular weight of 473.47 g/mol. Its IUPAC name is sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate
PubChem CID88703971
Molecular FormulaC17H16N5NaO6S2
Molecular Weight473.47 g/mol
Exact Mass473.04
IUPAC Namesodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate
SMILESCO/N=C(\C(=O)Nc1cccc(/C=C\C2CN(S(=O)(=O)[O-])C2=O)c1)c1csc(N)n1.[Na+]
InChIInChI=1S/C17H17N5O6S2.Na/c1-28-21-14(13-9-29-17(18)20-13)15(23)19-12-4-2-3-10(7-12)5-6-11-8-22(16(11)24)30(25,26)27;/h2-7,9,11H,8H2,1H3,(H2,18,20)(H,19,23)(H,25,26,27);/q;+1/p-1/b6-5-,21-14-;
InChIKeyCWDABOCZDNGGKZ-QBGRDQTESA-M
XLogP-2.35
TPSA167.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 5-2.35
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate?
The IUPAC name of 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) is sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate is CO/N=C(\C(=O)Nc1cccc(/C=C\C2CN(S(=O)(=O)[O-])C2=O)c1)c1csc(N)n1.[Na+].
What is the InChIKey of sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate?
The InChIKey is CWDABOCZDNGGKZ-QBGRDQTESA-M. The full InChI is InChI=1S/C17H17N5O6S2.Na/c1-28-21-14(13-9-29-17(18)20-13)15(23)19-12-4-2-3-10(7-12)5-6-11-8-22(16(11)24)30(25,26)27;/h2-7,9,11H,8H2,1H3,(H2,18,20)(H,19,23)(H,25,26,27);/q;+1/p-1/b6-5-,21-14-;.
What are the key properties of sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate?
sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate has a molecular weight of 473.47 g/mol, XLogP of -2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88703971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).