(6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H10N6O4S3 — CID 88625214

IUPAC(6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nnc(C(=S)C2=C(C(=O)O)N3C(=O)[C@](N)(NC=O)[C@@H]3SC2)s1
InChIInChI=1S/C11H10N6O4S3/c12-10-16-15-6(24-10)5(22)3-1-23-9-11(13,14-2-18)8(21)17(9)4(3)7(19)20/h2,9H,1,13H2,(H2,12,16)(H,14,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyKJIUAUXAHRDACL-ONGXEEELSA-N
MW386.44 g/mol
LogP-1.51
Rot. Bonds5

About (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88625214) has the molecular formula C11H10N6O4S3 and a molecular weight of 386.44 g/mol. Its IUPAC name is (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88625214
Molecular FormulaC11H10N6O4S3
Molecular Weight386.44 g/mol
Exact Mass385.99
IUPAC Name(6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nnc(C(=S)C2=C(C(=O)O)N3C(=O)[C@](N)(NC=O)[C@@H]3SC2)s1
InChIInChI=1S/C11H10N6O4S3/c12-10-16-15-6(24-10)5(22)3-1-23-9-11(13,14-2-18)8(21)17(9)4(3)7(19)20/h2,9H,1,13H2,(H2,12,16)(H,14,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyKJIUAUXAHRDACL-ONGXEEELSA-N
XLogP-1.51
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625748
(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88769463
(6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625367
(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,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88752313
(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,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88626108
(6S,7S)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820410
(6R)-7-acetamido-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70417615
(6S)-7-amino-3-chloro-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628049
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione
CID 123481974

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88625214) is (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nnc(C(=S)C2=C(C(=O)O)N3C(=O)[C@](N)(NC=O)[C@@H]3SC2)s1.
What is the InChIKey of (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KJIUAUXAHRDACL-ONGXEEELSA-N. The full InChI is InChI=1S/C11H10N6O4S3/c12-10-16-15-6(24-10)5(22)3-1-23-9-11(13,14-2-18)8(21)17(9)4(3)7(19)20/h2,9H,1,13H2,(H2,12,16)(H,14,18)(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 386.44 g/mol, XLogP of -1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-amino-3-(5-amino-1,3,4-thiadiazole-2-carbothioyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88625214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).