(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H10N2O5S2 — CID 88752313

IUPAC(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@]1(C=S)C(=O)N2C(C(=O)O)=C(CC(=O)O)CS[C@H]21
InChIInChI=1S/C10H10N2O5S2/c11-10(3-18)8(17)12-6(7(15)16)4(1-5(13)14)2-19-9(10)12/h3,9H,1-2,11H2,(H,13,14)(H,15,16)/t9-,10+/m0/s1
InChIKeyGEKOCGCOJCMUOB-VHSXEESVSA-N
MW302.33 g/mol
LogP-0.59
Rot. Bonds4

About (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88752313) has the molecular formula C10H10N2O5S2 and a molecular weight of 302.33 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88752313
Molecular FormulaC10H10N2O5S2
Molecular Weight302.33 g/mol
Exact Mass302.00
IUPAC Name(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@]1(C=S)C(=O)N2C(C(=O)O)=C(CC(=O)O)CS[C@H]21
InChIInChI=1S/C10H10N2O5S2/c11-10(3-18)8(17)12-6(7(15)16)4(1-5(13)14)2-19-9(10)12/h3,9H,1-2,11H2,(H,13,14)(H,15,16)/t9-,10+/m0/s1
InChIKeyGEKOCGCOJCMUOB-VHSXEESVSA-N
XLogP-0.59
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6S)-7-amino-7-methanethioyl-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88779901
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54335263
(6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22817859
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70542884
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
(6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70553698
(6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70564862
(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57290846
(6S)-7-amino-7-tert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22837335
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88752313) is (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@]1(C=S)C(=O)N2C(C(=O)O)=C(CC(=O)O)CS[C@H]21.
What is the InChIKey of (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GEKOCGCOJCMUOB-VHSXEESVSA-N. The full InChI is InChI=1S/C10H10N2O5S2/c11-10(3-18)8(17)12-6(7(15)16)4(1-5(13)14)2-19-9(10)12/h3,9H,1-2,11H2,(H,13,14)(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88752313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).