(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

C11H15N5O4S2 — CID 18634585

IUPAC(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
SMILESC[C@@]1(CSc2nnnn2CCO)S[C@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H15N5O4S2/c1-11(5-21-10-12-13-14-15(10)2-3-17)8(9(19)20)16-6(18)4-7(16)22-11/h7-8,17H,2-5H2,1H3,(H,19,20)/t7-,8-,11-/m0/s1
InChIKeyFXQZSSSBPPVELY-LAEOZQHASA-N
MW345.41 g/mol
LogP-0.73
Rot. Bonds6

About (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

(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 (PubChem CID 18634585) has the molecular formula C11H15N5O4S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18634585
Molecular FormulaC11H15N5O4S2
Molecular Weight345.41 g/mol
Exact Mass345.06
IUPAC Name(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
SMILESC[C@@]1(CSc2nnnn2CCO)S[C@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H15N5O4S2/c1-11(5-21-10-12-13-14-15(10)2-3-17)8(9(19)20)16-6(18)4-7(16)22-11/h7-8,17H,2-5H2,1H3,(H,19,20)/t7-,8-,11-/m0/s1
InChIKeyFXQZSSSBPPVELY-LAEOZQHASA-N
XLogP-0.73
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(CSc2nnnn2CCO)S[C@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is FXQZSSSBPPVELY-LAEOZQHASA-N. The full InChI is InChI=1S/C11H15N5O4S2/c1-11(5-21-10-12-13-14-15(10)2-3-17)8(9(19)20)16-6(18)4-7(16)22-11/h7-8,17H,2-5H2,1H3,(H,19,20)/t7-,8-,11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.41 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18634585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).