(6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17FN2O4S3 — CID 54413336

IUPAC(6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3cccc(F)c3)[C@@H]2SC1
InChIInChI=1S/C17H17FN2O4S3/c1-25-6-9-7-27-16-13(15(22)20(16)14(9)17(23)24)19-12(21)8-26-11-4-2-3-10(18)5-11/h2-5,13,16H,6-8H2,1H3,(H,19,21)(H,23,24)/t13?,16-/m0/s1
InChIKeyVVRLAGBWOGLPIO-VYIIXAMBSA-N
MW428.53 g/mol
LogP2.02
Rot. Bonds7

About (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54413336) has the molecular formula C17H17FN2O4S3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54413336
Molecular FormulaC17H17FN2O4S3
Molecular Weight428.53 g/mol
Exact Mass428.03
IUPAC Name(6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3cccc(F)c3)[C@@H]2SC1
InChIInChI=1S/C17H17FN2O4S3/c1-25-6-9-7-27-16-13(15(22)20(16)14(9)17(23)24)19-12(21)8-26-11-4-2-3-10(18)5-11/h2-5,13,16H,6-8H2,1H3,(H,19,21)(H,23,24)/t13?,16-/m0/s1
InChIKeyVVRLAGBWOGLPIO-VYIIXAMBSA-N
XLogP2.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54413336) is (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3cccc(F)c3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VVRLAGBWOGLPIO-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H17FN2O4S3/c1-25-6-9-7-27-16-13(15(22)20(16)14(9)17(23)24)19-12(21)8-26-11-4-2-3-10(18)5-11/h2-5,13,16H,6-8H2,1H3,(H,19,21)(H,23,24)/t13?,16-/m0/s1.
What are the key properties of (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54413336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).