(6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H18N2O6S2 — CID 23522067

IUPAC(6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12
InChIInChI=1S/C21H18N2O6S2/c24-15(9-12-5-2-1-3-6-12)22-16-18(25)23-17(20(26)27)13(10-30-19(16)23)11-31-21(28)14-7-4-8-29-14/h1-8,16,19H,9-11H2,(H,22,24)(H,26,27)/t16?,19-/m0/s1
InChIKeyDGGYLWIWOCXZHU-CVMIBEPCSA-N
MW458.52 g/mol
LogP2.13
Rot. Bonds7

About (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 23522067) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID23522067
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC Name(6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12
InChIInChI=1S/C21H18N2O6S2/c24-15(9-12-5-2-1-3-6-12)22-16-18(25)23-17(20(26)27)13(10-30-19(16)23)11-31-21(28)14-7-4-8-29-14/h1-8,16,19H,9-11H2,(H,22,24)(H,26,27)/t16?,19-/m0/s1
InChIKeyDGGYLWIWOCXZHU-CVMIBEPCSA-N
XLogP2.13
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23522067) is (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12.
What is the InChIKey of (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DGGYLWIWOCXZHU-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c24-15(9-12-5-2-1-3-6-12)22-16-18(25)23-17(20(26)27)13(10-30-19(16)23)11-31-21(28)14-7-4-8-29-14/h1-8,16,19H,9-11H2,(H,22,24)(H,26,27)/t16?,19-/m0/s1.
What are the key properties of (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 23522067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).