3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H11N5O3S — CID 57007295

IUPAC3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(Cn2cnnn2)SC2CC(=O)N2C1C(=O)O
InChIInChI=1S/C9H11N5O3S/c1-9(3-13-4-10-11-12-13)7(8(16)17)14-5(15)2-6(14)18-9/h4,6-7H,2-3H2,1H3,(H,16,17)
InChIKeyIYGFWCUVMCQGAB-UHFFFAOYSA-N
MW269.29 g/mol
LogP-0.81
Rot. Bonds3

About 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57007295) has the molecular formula C9H11N5O3S and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57007295
Molecular FormulaC9H11N5O3S
Molecular Weight269.29 g/mol
Exact Mass269.06
IUPAC Name3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(Cn2cnnn2)SC2CC(=O)N2C1C(=O)O
InChIInChI=1S/C9H11N5O3S/c1-9(3-13-4-10-11-12-13)7(8(16)17)14-5(15)2-6(14)18-9/h4,6-7H,2-3H2,1H3,(H,16,17)
InChIKeyIYGFWCUVMCQGAB-UHFFFAOYSA-N
XLogP-0.81
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,5S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18634585
3-[[1-(2-Hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 20025503
3-Methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 20025507
(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56607729
3-Methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57018308
3-Methyl-7-oxo-3-(tetrazol-2-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57152505
(2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67894444
(2S,3R,5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67894445
sodium (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1,2,4-triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67916250
sodium (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-(1,2,4-triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67916256
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70409367
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(1S)-1-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70410003

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57007295) is 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(Cn2cnnn2)SC2CC(=O)N2C1C(=O)O.
What is the InChIKey of 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is IYGFWCUVMCQGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S/c1-9(3-13-4-10-11-12-13)7(8(16)17)14-5(15)2-6(14)18-9/h4,6-7H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57007295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).