(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

C11H12N6O4S — CID 54571264

IUPAC(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC12CC1(C(=O)O)N1C(=O)C(NC(=O)Cn3cnnn3)[C@@H]1S2
InChIInChI=1S/C11H12N6O4S/c1-10-3-11(10,9(20)21)17-7(19)6(8(17)22-10)13-5(18)2-16-4-12-14-15-16/h4,6,8H,2-3H2,1H3,(H,13,18)(H,20,21)/t6?,8-,10?,11?/m0/s1
InChIKeyZXKIKUPOZPIBDM-CFEWRWAYSA-N
MW324.32 g/mol
LogP-1.94
Rot. Bonds4

About (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (PubChem CID 54571264) has the molecular formula C11H12N6O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
PubChem CID54571264
Molecular FormulaC11H12N6O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Name(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC12CC1(C(=O)O)N1C(=O)C(NC(=O)Cn3cnnn3)[C@@H]1S2
InChIInChI=1S/C11H12N6O4S/c1-10-3-11(10,9(20)21)17-7(19)6(8(17)22-10)13-5(18)2-16-4-12-14-15-16/h4,6,8H,2-3H2,1H3,(H,13,18)(H,20,21)/t6?,8-,10?,11?/m0/s1
InChIKeyZXKIKUPOZPIBDM-CFEWRWAYSA-N
XLogP-1.94
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The IUPAC name of (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (CID 54571264) is (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.
What is the SMILES notation for (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The canonical SMILES for (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is CC12CC1(C(=O)O)N1C(=O)C(NC(=O)Cn3cnnn3)[C@@H]1S2.
What is the InChIKey of (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The InChIKey is ZXKIKUPOZPIBDM-CFEWRWAYSA-N. The full InChI is InChI=1S/C11H12N6O4S/c1-10-3-11(10,9(20)21)17-7(19)6(8(17)22-10)13-5(18)2-16-4-12-14-15-16/h4,6,8H,2-3H2,1H3,(H,13,18)(H,20,21)/t6?,8-,10?,11?/m0/s1.
What are the key properties of (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid has a molecular weight of 324.32 g/mol, XLogP of -1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is sourced from PubChem (CID 54571264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).