(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C7H8N2O4S — CID 102211620

IUPAC(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=CN[C@@H]1C(=O)N2[C@@H](C(=O)O)CS[C@H]12
InChIInChI=1S/C7H8N2O4S/c10-2-8-4-5(11)9-3(7(12)13)1-14-6(4)9/h2-4,6H,1H2,(H,8,10)(H,12,13)/t3-,4-,6-/m1/s1
InChIKeySEUWTRODJOKSPE-ZMIZWQJLSA-N
MW216.22 g/mol
LogP-1.53
Rot. Bonds3

About (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 102211620) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID102211620
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=CN[C@@H]1C(=O)N2[C@@H](C(=O)O)CS[C@H]12
InChIInChI=1S/C7H8N2O4S/c10-2-8-4-5(11)9-3(7(12)13)1-14-6(4)9/h2-4,6H,1H2,(H,8,10)(H,12,13)/t3-,4-,6-/m1/s1
InChIKeySEUWTRODJOKSPE-ZMIZWQJLSA-N
XLogP-1.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421889
(5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-phenylprop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56606373
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88736999
(6R)-7-formamido-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88734735
(5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88644710
methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68952181
(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 88848079
(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54550323
(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 99943676
(3R,6S,7S,8aS)-5-oxo-7-phenyl-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 101253170
7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 71016765

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 102211620) is (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=CN[C@@H]1C(=O)N2[C@@H](C(=O)O)CS[C@H]12.
What is the InChIKey of (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SEUWTRODJOKSPE-ZMIZWQJLSA-N. The full InChI is InChI=1S/C7H8N2O4S/c10-2-8-4-5(11)9-3(7(12)13)1-14-6(4)9/h2-4,6H,1H2,(H,8,10)(H,12,13)/t3-,4-,6-/m1/s1.
What are the key properties of (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 216.22 g/mol, XLogP of -1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 102211620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).