sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H24ClFN3NaO5S — CID 88612284

IUPACsodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2c(F)cccc2Cl)CCCC1.[Na+]
InChIInChI=1S/C22H25ClFN3O5S.Na/c1-21(2)16(20(30)31)27-18(29)15(19(27)33-21)25-17(28)14(13-11(23)7-6-8-12(13)24)26-32-22(3)9-4-5-10-22;/h6-8,15-16,19H,4-5,9-10H2,1-3H3,(H,25,28)(H,30,31);/q;+1/p-1/b26-14-;/t15-,16-,19+;/m0./s1
InChIKeyRWSXSLFQIRBBKS-XQZICJBDSA-M
MW519.96 g/mol
LogP-1.17
Rot. Bonds6

About sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88612284) has the molecular formula C22H24ClFN3NaO5S and a molecular weight of 519.96 g/mol. Its IUPAC name is sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]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-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88612284
Molecular FormulaC22H24ClFN3NaO5S
Molecular Weight519.96 g/mol
Exact Mass519.10
IUPAC Namesodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2c(F)cccc2Cl)CCCC1.[Na+]
InChIInChI=1S/C22H25ClFN3O5S.Na/c1-21(2)16(20(30)31)27-18(29)15(19(27)33-21)25-17(28)14(13-11(23)7-6-8-12(13)24)26-32-22(3)9-4-5-10-22;/h6-8,15-16,19H,4-5,9-10H2,1-3H3,(H,25,28)(H,30,31);/q;+1/p-1/b26-14-;/t15-,16-,19+;/m0./s1
InChIKeyRWSXSLFQIRBBKS-XQZICJBDSA-M
XLogP-1.17
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 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

(2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88612259
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
disodium bis((2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 70537980
sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
CID 23678596
sodium (2R,5S,6S)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684995
sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23675675
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
sodium (2S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 172897563
(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88783030
potassium 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23662393
sodium (2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574946
sodium (2R,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135391158

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]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-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88612284) is sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]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-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]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-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2c(F)cccc2Cl)CCCC1.[Na+].
What is the InChIKey of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RWSXSLFQIRBBKS-XQZICJBDSA-M. The full InChI is InChI=1S/C22H25ClFN3O5S.Na/c1-21(2)16(20(30)31)27-18(29)15(19(27)33-21)25-17(28)14(13-11(23)7-6-8-12(13)24)26-32-22(3)9-4-5-10-22;/h6-8,15-16,19H,4-5,9-10H2,1-3H3,(H,25,28)(H,30,31);/q;+1/p-1/b26-14-;/t15-,16-,19+;/m0./s1.
What are the key properties of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 519.96 g/mol, XLogP of -1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88612284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).