(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15Cl2NO4S — CID 154448080

IUPAC(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(C)C(Cc3ccc(Cl)c(Cl)c3)S[C@H]12
InChIInChI=1S/C16H15Cl2NO4S/c1-7-11(6-8-3-4-9(17)10(18)5-8)24-15-13(23-2)14(20)19(15)12(7)16(21)22/h3-5,11,13,15H,6H2,1-2H3,(H,21,22)/t11?,13-,15+/m0/s1
InChIKeyNRZZICWCKVWBFP-RDNFXGMISA-N
MW388.27 g/mol
LogP3.19
Rot. Bonds4

About (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154448080) has the molecular formula C16H15Cl2NO4S and a molecular weight of 388.27 g/mol. Its IUPAC name is (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154448080
Molecular FormulaC16H15Cl2NO4S
Molecular Weight388.27 g/mol
Exact Mass387.01
IUPAC Name(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(C)C(Cc3ccc(Cl)c(Cl)c3)S[C@H]12
InChIInChI=1S/C16H15Cl2NO4S/c1-7-11(6-8-3-4-9(17)10(18)5-8)24-15-13(23-2)14(20)19(15)12(7)16(21)22/h3-5,11,13,15H,6H2,1-2H3,(H,21,22)/t11?,13-,15+/m0/s1
InChIKeyNRZZICWCKVWBFP-RDNFXGMISA-N
XLogP3.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-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 (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154448080) is (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(C)C(Cc3ccc(Cl)c(Cl)c3)S[C@H]12.
What is the InChIKey of (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NRZZICWCKVWBFP-RDNFXGMISA-N. The full InChI is InChI=1S/C16H15Cl2NO4S/c1-7-11(6-8-3-4-9(17)10(18)5-8)24-15-13(23-2)14(20)19(15)12(7)16(21)22/h3-5,11,13,15H,6H2,1-2H3,(H,21,22)/t11?,13-,15+/m0/s1.
What are the key properties of (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 388.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154448080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).