(6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15ClN2O4S — CID 12833982

IUPAC(6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@H]2S1
InChIInChI=1S/C16H15ClN2O4S/c1-8-5-11(16(22)23)19-14(21)13(15(19)24-8)18-12(20)7-9-3-2-4-10(17)6-9/h2-6,8,13,15H,7H2,1H3,(H,18,20)(H,22,23)/t8?,13?,15-/m1/s1
InChIKeyJPUWCVTYBFVYTJ-VYZQMCHSSA-N
MW366.83 g/mol
LogP1.64
Rot. Bonds4

About (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12833982) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID12833982
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name(6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@H]2S1
InChIInChI=1S/C16H15ClN2O4S/c1-8-5-11(16(22)23)19-14(21)13(15(19)24-8)18-12(20)7-9-3-2-4-10(17)6-9/h2-6,8,13,15H,7H2,1H3,(H,18,20)(H,22,23)/t8?,13?,15-/m1/s1
InChIKeyJPUWCVTYBFVYTJ-VYZQMCHSSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12833982) is (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@H]2S1.
What is the InChIKey of (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JPUWCVTYBFVYTJ-VYZQMCHSSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-8-5-11(16(22)23)19-14(21)13(15(19)24-8)18-12(20)7-9-3-2-4-10(17)6-9/h2-6,8,13,15H,7H2,1H3,(H,18,20)(H,22,23)/t8?,13?,15-/m1/s1.
What are the key properties of (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 366.83 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12833982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).