(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H12N4O3S — CID 70374910

IUPAC(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(Cn2ccnn2)S[C@H]2CC(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C10H12N4O3S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)18-10/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10-/m0/s1
InChIKeyJISDFRCVVDHTPY-XKSSXDPKSA-N
MW268.30 g/mol
LogP-0.20
Rot. Bonds3

About (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70374910) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70374910
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(Cn2ccnn2)S[C@H]2CC(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C10H12N4O3S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)18-10/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10-/m0/s1
InChIKeyJISDFRCVVDHTPY-XKSSXDPKSA-N
XLogP-0.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70374910) is (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(Cn2ccnn2)S[C@H]2CC(=O)N2[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JISDFRCVVDHTPY-XKSSXDPKSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)18-10/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10-/m0/s1.
What are the key properties of (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 268.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70374910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).