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

C10H10N6O3S2 — CID 88769463

IUPAC(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1C(=S)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1
InChIInChI=1S/C10H10N6O3S2/c1-15-7(12-13-14-15)6(20)3-2-21-9-4(11)8(17)16(9)5(3)10(18)19/h4,9H,2,11H2,1H3,(H,18,19)/t4-,9-/m0/s1
InChIKeyOWRDZHZASHNPEQ-IGJIYHIXSA-N
MW326.36 g/mol
LogP-1.49
Rot. Bonds3

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

(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88769463) has the molecular formula C10H10N6O3S2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88769463
Molecular FormulaC10H10N6O3S2
Molecular Weight326.36 g/mol
Exact Mass326.03
IUPAC Name(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1C(=S)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1
InChIInChI=1S/C10H10N6O3S2/c1-15-7(12-13-14-15)6(20)3-2-21-9-4(11)8(17)16(9)5(3)10(18)19/h4,9H,2,11H2,1H3,(H,18,19)/t4-,9-/m0/s1
InChIKeyOWRDZHZASHNPEQ-IGJIYHIXSA-N
XLogP-1.49
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711472
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S,7R)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819629
(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820071
(6R,7R)-7-amino-3-[(Z)-N-(2-amino-2-oxoethoxy)-C-methylcarbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820663
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-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-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1C(=S)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1.
What is the InChIKey of (6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OWRDZHZASHNPEQ-IGJIYHIXSA-N. The full InChI is InChI=1S/C10H10N6O3S2/c1-15-7(12-13-14-15)6(20)3-2-21-9-4(11)8(17)16(9)5(3)10(18)19/h4,9H,2,11H2,1H3,(H,18,19)/t4-,9-/m0/s1.
What are the key properties of (6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of -1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88769463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).