(5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C10H9N3O4S — CID 70492500

IUPAC(5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(n2ccnc2)S[C@@H]2[C@@H](CO)C(=O)N12
InChIInChI=1S/C10H9N3O4S/c14-3-5-7(15)13-6(10(16)17)9(18-8(5)13)12-2-1-11-4-12/h1-2,4-5,8,14H,3H2,(H,16,17)/t5-,8+/m0/s1
InChIKeySQYOOFBNLMSPNS-YLWLKBPMSA-N
MW267.27 g/mol
LogP-0.38
Rot. Bonds3

About (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70492500) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70492500
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name(5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(n2ccnc2)S[C@@H]2[C@@H](CO)C(=O)N12
InChIInChI=1S/C10H9N3O4S/c14-3-5-7(15)13-6(10(16)17)9(18-8(5)13)12-2-1-11-4-12/h1-2,4-5,8,14H,3H2,(H,16,17)/t5-,8+/m0/s1
InChIKeySQYOOFBNLMSPNS-YLWLKBPMSA-N
XLogP-0.38
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70492500) is (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(n2ccnc2)S[C@@H]2[C@@H](CO)C(=O)N12.
What is the InChIKey of (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SQYOOFBNLMSPNS-YLWLKBPMSA-N. The full InChI is InChI=1S/C10H9N3O4S/c14-3-5-7(15)13-6(10(16)17)9(18-8(5)13)12-2-1-11-4-12/h1-2,4-5,8,14H,3H2,(H,16,17)/t5-,8+/m0/s1.
What are the key properties of (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70492500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).