(7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

C12H17ClN2O4S — CID 24808943

IUPAC(7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
InChIInChI=1S/C12H17ClN2O4S/c1-4-14(5-2)11(17)9-7(3)6-20(18,19)12-8(13)10(16)15(9)12/h8,12H,4-6H2,1-3H3/t8-,12?/m0/s1
InChIKeyXCZGCTGDIGWRDL-KBPLZSHQSA-N
MW320.80 g/mol
LogP0.33
Rot. Bonds3

About (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

(7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (PubChem CID 24808943) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.

Molecular Properties

Compound Name(7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
PubChem CID24808943
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name(7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
InChIInChI=1S/C12H17ClN2O4S/c1-4-14(5-2)11(17)9-7(3)6-20(18,19)12-8(13)10(16)15(9)12/h8,12H,4-6H2,1-3H3/t8-,12?/m0/s1
InChIKeyXCZGCTGDIGWRDL-KBPLZSHQSA-N
XLogP0.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The IUPAC name of (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (CID 24808943) is (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.
What is the SMILES notation for (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The canonical SMILES for (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is CCN(CC)C(=O)C1=C(C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12.
What is the InChIKey of (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The InChIKey is XCZGCTGDIGWRDL-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-4-14(5-2)11(17)9-7(3)6-20(18,19)12-8(13)10(16)15(9)12/h8,12H,4-6H2,1-3H3/t8-,12?/m0/s1.
What are the key properties of (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
(7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide has a molecular weight of 320.80 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is sourced from PubChem (CID 24808943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).