(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C11H12N4O8S2 — CID 70017172

IUPAC(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(C=Cc1cncn1S(=O)(=O)O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H12N4O8S2/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23)/t8-,10+/m1/s1
InChIKeyIPJKPTQZXXPVLP-SCZZXKLOSA-N
MW392.37 g/mol
LogP-1.84
Rot. Bonds4

About (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 70017172) has the molecular formula C11H12N4O8S2 and a molecular weight of 392.37 g/mol. Its IUPAC name is (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID70017172
Molecular FormulaC11H12N4O8S2
Molecular Weight392.37 g/mol
Exact Mass392.01
IUPAC Name(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(C=Cc1cncn1S(=O)(=O)O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H12N4O8S2/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23)/t8-,10+/m1/s1
InChIKeyIPJKPTQZXXPVLP-SCZZXKLOSA-N
XLogP-1.84
TPSA167.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 70017172) is (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(C=Cc1cncn1S(=O)(=O)O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is IPJKPTQZXXPVLP-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H12N4O8S2/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23)/t8-,10+/m1/s1.
What are the key properties of (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 392.37 g/mol, XLogP of -1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-oxo-2-[3-(3-sulfoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 70017172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).