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

C19H24N5NaO5S2 — CID 88627232

IUPACsodium (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
SMILESCC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2csc(N)n2)CCCC1.[Na+]
InChIInChI=1S/C19H25N5O5S2.Na/c1-18(2)12(16(27)28)24-14(26)11(15(24)31-18)22-13(25)10(9-8-30-17(20)21-9)23-29-19(3)6-4-5-7-19;/h8,11-12,15H,4-7H2,1-3H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-10-;/t11-,12-,15+;/m0./s1
InChIKeyZWHASNFPPQUGDM-YGDJPMQRSA-M
MW489.56 g/mol
LogP-2.92
Rot. Bonds6

About 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

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 (PubChem CID 88627232) has the molecular formula C19H24N5NaO5S2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID88627232
Molecular FormulaC19H24N5NaO5S2
Molecular Weight489.56 g/mol
Exact Mass489.11
IUPAC Namesodium (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
SMILESCC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2csc(N)n2)CCCC1.[Na+]
InChIInChI=1S/C19H25N5O5S2.Na/c1-18(2)12(16(27)28)24-14(26)11(15(24)31-18)22-13(25)10(9-8-30-17(20)21-9)23-29-19(3)6-4-5-7-19;/h8,11-12,15H,4-7H2,1-3H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-10-;/t11-,12-,15+;/m0./s1
InChIKeyZWHASNFPPQUGDM-YGDJPMQRSA-M
XLogP-2.92
TPSA150.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 5-2.92
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-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

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
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,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
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-(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-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
(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
(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,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-(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2csc(N)n2)CCCC1.[Na+].
What is the InChIKey of 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?
The InChIKey is ZWHASNFPPQUGDM-YGDJPMQRSA-M. The full InChI is InChI=1S/C19H25N5O5S2.Na/c1-18(2)12(16(27)28)24-14(26)11(15(24)31-18)22-13(25)10(9-8-30-17(20)21-9)23-29-19(3)6-4-5-7-19;/h8,11-12,15H,4-7H2,1-3H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-10-;/t11-,12-,15+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 489.56 g/mol, XLogP of -2.92, 6 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-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88627232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).