sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H20N5NaO5S2 — CID 88627233

IUPACsodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@@H](NC(=O)/C(=N\OCc3ccccc3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H21N5O5S2.Na/c1-20(2)14(18(28)29)25-16(27)13(17(25)32-20)23-15(26)12(11-9-31-19(21)22-11)24-30-8-10-6-4-3-5-7-10;/h3-7,9,13-14,17H,8H2,1-2H3,(H2,21,22)(H,23,26)(H,28,29);/q;+1/p-1/b24-12-;/t13-,14-,17+;/m0./s1
InChIKeyRMYVCPVABBEVCC-RVTWKNOCSA-M
MW497.53 g/mol
LogP-3.05
Rot. Bonds7

About sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88627233) has the molecular formula C20H20N5NaO5S2 and a molecular weight of 497.53 g/mol. Its IUPAC name is sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88627233
Molecular FormulaC20H20N5NaO5S2
Molecular Weight497.53 g/mol
Exact Mass497.08
IUPAC Namesodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@@H](NC(=O)/C(=N\OCc3ccccc3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H21N5O5S2.Na/c1-20(2)14(18(28)29)25-16(27)13(17(25)32-20)23-15(26)12(11-9-31-19(21)22-11)24-30-8-10-6-4-3-5-7-10;/h3-7,9,13-14,17H,8H2,1-2H3,(H2,21,22)(H,23,26)(H,28,29);/q;+1/p-1/b24-12-;/t13-,14-,17+;/m0./s1
InChIKeyRMYVCPVABBEVCC-RVTWKNOCSA-M
XLogP-3.05
TPSA150.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 5-3.05
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'}

Analyze sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627025
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627232
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627195
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88663845
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627181
sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88628025
sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627235
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3,3-dichloroprop-2-enoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627640
(2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627236
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627060
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627228
(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88689877

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88627233) is sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@@H](NC(=O)/C(=N\OCc3ccccc3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RMYVCPVABBEVCC-RVTWKNOCSA-M. The full InChI is InChI=1S/C20H21N5O5S2.Na/c1-20(2)14(18(28)29)25-16(27)13(17(25)32-20)23-15(26)12(11-9-31-19(21)22-11)24-30-8-10-6-4-3-5-7-10;/h3-7,9,13-14,17H,8H2,1-2H3,(H2,21,22)(H,23,26)(H,28,29);/q;+1/p-1/b24-12-;/t13-,14-,17+;/m0./s1.
What are the key properties of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 497.53 g/mol, XLogP of -3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88627233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).