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

C25H19ClN2O5S2 — CID 54230861

IUPAC(6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3-c3ccco3)CS[C@@H]12
InChIInChI=1S/C25H19ClN2O5S2/c26-15-9-7-14(8-10-15)12-20(29)27-21-23(30)28-22(25(31)32)19(13-34-24(21)28)35-18-6-2-1-4-16(18)17-5-3-11-33-17/h1-11,21,24H,12-13H2,(H,27,29)(H,31,32)/t21-,24+/m1/s1
InChIKeyQJDXVJOFDNSALQ-QPPBQGQZSA-N
MW527.02 g/mol
LogP4.63
Rot. Bonds7

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

(6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54230861) has the molecular formula C25H19ClN2O5S2 and a molecular weight of 527.02 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-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-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54230861
Molecular FormulaC25H19ClN2O5S2
Molecular Weight527.02 g/mol
Exact Mass526.04
IUPAC Name(6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3-c3ccco3)CS[C@@H]12
InChIInChI=1S/C25H19ClN2O5S2/c26-15-9-7-14(8-10-15)12-20(29)27-21-23(30)28-22(25(31)32)19(13-34-24(21)28)35-18-6-2-1-4-16(18)17-5-3-11-33-17/h1-11,21,24H,12-13H2,(H,27,29)(H,31,32)/t21-,24+/m1/s1
InChIKeyQJDXVJOFDNSALQ-QPPBQGQZSA-N
XLogP4.63
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-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-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-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-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54230861) is (6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-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-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-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-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3-c3ccco3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QJDXVJOFDNSALQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H19ClN2O5S2/c26-15-9-7-14(8-10-15)12-20(29)27-21-23(30)28-22(25(31)32)19(13-34-24(21)28)35-18-6-2-1-4-16(18)17-5-3-11-33-17/h1-11,21,24H,12-13H2,(H,27,29)(H,31,32)/t21-,24+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 527.02 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54230861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).