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

C12H14N4O5S — CID 100925838

IUPAC(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCn1cnc(/C=C/C(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)c1
InChIInChI=1S/C12H14N4O5S/c1-14-6-8(13-7-14)2-3-10(17)15-5-4-9-11(15)12(18)16(9)22(19,20)21/h2-3,6-7,9,11H,4-5H2,1H3,(H,19,20,21)/b3-2+/t9-,11+/m1/s1
InChIKeyZNACHTMIDYBMJY-GZWSGWKISA-N
MW326.33 g/mol
LogP-0.95
Rot. Bonds3

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

(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 100925838) has the molecular formula C12H14N4O5S and a molecular weight of 326.33 g/mol. Its IUPAC name is (1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID100925838
Molecular FormulaC12H14N4O5S
Molecular Weight326.33 g/mol
Exact Mass326.07
IUPAC Name(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCn1cnc(/C=C/C(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)c1
InChIInChI=1S/C12H14N4O5S/c1-14-6-8(13-7-14)2-3-10(17)15-5-4-9-11(15)12(18)16(9)22(19,20)21/h2-3,6-7,9,11H,4-5H2,1H3,(H,19,20,21)/b3-2+/t9-,11+/m1/s1
InChIKeyZNACHTMIDYBMJY-GZWSGWKISA-N
XLogP-0.95
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 100925838) is (1S,5R)-2-[(E)-3-(1-methylimidazol-4-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-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is Cn1cnc(/C=C/C(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)c1.
What is the InChIKey of (1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is ZNACHTMIDYBMJY-GZWSGWKISA-N. The full InChI is InChI=1S/C12H14N4O5S/c1-14-6-8(13-7-14)2-3-10(17)15-5-4-9-11(15)12(18)16(9)22(19,20)21/h2-3,6-7,9,11H,4-5H2,1H3,(H,19,20,21)/b3-2+/t9-,11+/m1/s1.
What are the key properties of (1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 326.33 g/mol, XLogP of -0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 100925838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).