(1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C11H12N4O5S — CID 70017141

IUPAC(1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(C=Cc1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H12N4O5S/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20)/t8-,10+/m1/s1
InChIKeyXXIOXWXGRAPQKC-SCZZXKLOSA-N
MW312.31 g/mol
LogP-0.96
Rot. Bonds3

About (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 70017141) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID70017141
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name(1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(C=Cc1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H12N4O5S/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20)/t8-,10+/m1/s1
InChIKeyXXIOXWXGRAPQKC-SCZZXKLOSA-N
XLogP-0.96
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 70017141) is (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(C=Cc1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is XXIOXWXGRAPQKC-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H12N4O5S/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20)/t8-,10+/m1/s1.
What are the key properties of (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 312.31 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[3-(1H-imidazol-5-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 70017141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).