(6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H13N3O4S2 — CID 54009189

IUPAC(6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ncco4)cc3)CS[C@@H]12
InChIInChI=1S/C16H13N3O4S2/c17-11-14(20)19-12(16(21)22)10(7-24-15(11)19)25-9-3-1-8(2-4-9)13-18-5-6-23-13/h1-6,11,15H,7,17H2,(H,21,22)/t11-,15+/m1/s1
InChIKeyKRBYLQBIEXWSSW-ABAIWWIYSA-N
MW375.43 g/mol
LogP1.97
Rot. Bonds4

About (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54009189) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54009189
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name(6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ncco4)cc3)CS[C@@H]12
InChIInChI=1S/C16H13N3O4S2/c17-11-14(20)19-12(16(21)22)10(7-24-15(11)19)25-9-3-1-8(2-4-9)13-18-5-6-23-13/h1-6,11,15H,7,17H2,(H,21,22)/t11-,15+/m1/s1
InChIKeyKRBYLQBIEXWSSW-ABAIWWIYSA-N
XLogP1.97
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54009189) is (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ncco4)cc3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KRBYLQBIEXWSSW-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c17-11-14(20)19-12(16(21)22)10(7-24-15(11)19)25-9-3-1-8(2-4-9)13-18-5-6-23-13/h1-6,11,15H,7,17H2,(H,21,22)/t11-,15+/m1/s1.
What are the key properties of (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54009189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).