sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H13N2NaO8S — CID 23665322

IUPACsodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccco1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS(=O)(=O)[C@@H]12.[Na+]
InChIInChI=1S/C14H14N2O8S.Na/c17-5-7-6-25(22,23)13-10(12(19)16(13)11(7)14(20)21)15-9(18)4-8-2-1-3-24-8;/h1-3,10,13,17H,4-6H2,(H,15,18)(H,20,21);/q;+1/p-1/t10-,13-;/m0./s1
InChIKeyHSUOYIGTBZLYOZ-VVBGOIRUSA-M
MW392.32 g/mol
LogP-6.10
Rot. Bonds5

About sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23665322) has the molecular formula C14H13N2NaO8S and a molecular weight of 392.32 g/mol. Its IUPAC name is sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23665322
Molecular FormulaC14H13N2NaO8S
Molecular Weight392.32 g/mol
Exact Mass392.03
IUPAC Namesodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccco1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS(=O)(=O)[C@@H]12.[Na+]
InChIInChI=1S/C14H14N2O8S.Na/c17-5-7-6-25(22,23)13-10(12(19)16(13)11(7)14(20)21)15-9(18)4-8-2-1-3-24-8;/h1-3,10,13,17H,4-6H2,(H,15,18)(H,20,21);/q;+1/p-1/t10-,13-;/m0./s1
InChIKeyHSUOYIGTBZLYOZ-VVBGOIRUSA-M
XLogP-6.10
TPSA157.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 5-6.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827060
sodium (6S,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710935
potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88831877
potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710923
(6S)-3-chloro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54035670
N-cyclopentyl-2-(furan-2-yl)acetamide
CID 110690587
lithium (6S,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665303
(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70567253
(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54092501
(6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 73292880
(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88843844
potassium (6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23697919

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23665322) is sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccco1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS(=O)(=O)[C@@H]12.[Na+].
What is the InChIKey of sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HSUOYIGTBZLYOZ-VVBGOIRUSA-M. The full InChI is InChI=1S/C14H14N2O8S.Na/c17-5-7-6-25(22,23)13-10(12(19)16(13)11(7)14(20)21)15-9(18)4-8-2-1-3-24-8;/h1-3,10,13,17H,4-6H2,(H,15,18)(H,20,21);/q;+1/p-1/t10-,13-;/m0./s1.
What are the key properties of sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 392.32 g/mol, XLogP of -6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23665322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).