(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

C10H8N4O3S3 — CID 88779901

IUPAC(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
SMILESNC1(C=S)C(=O)N2C(C(=O)O)=C(c3nncs3)CS[C@H]21
InChIInChI=1S/C10H8N4O3S3/c11-10(2-18)8(17)14-5(7(15)16)4(1-19-9(10)14)6-13-12-3-20-6/h2-3,9H,1,11H2,(H,15,16)/t9-,10?/m0/s1
InChIKeyXYRAFSKPCSABAV-RGURZIINSA-N
MW328.40 g/mol
LogP-0.05
Rot. Bonds3

About (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

(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 (PubChem CID 88779901) has the molecular formula C10H8N4O3S3 and a molecular weight of 328.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88779901
Molecular FormulaC10H8N4O3S3
Molecular Weight328.40 g/mol
Exact Mass327.98
IUPAC Name(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
SMILESNC1(C=S)C(=O)N2C(C(=O)O)=C(c3nncs3)CS[C@H]21
InChIInChI=1S/C10H8N4O3S3/c11-10(2-18)8(17)14-5(7(15)16)4(1-19-9(10)14)6-13-12-3-20-6/h2-3,9H,1,11H2,(H,15,16)/t9-,10?/m0/s1
InChIKeyXYRAFSKPCSABAV-RGURZIINSA-N
XLogP-0.05
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1(C=S)C(=O)N2C(C(=O)O)=C(c3nncs3)CS[C@H]21.
What is the InChIKey of (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?
The InChIKey is XYRAFSKPCSABAV-RGURZIINSA-N. The full InChI is InChI=1S/C10H8N4O3S3/c11-10(2-18)8(17)14-5(7(15)16)4(1-19-9(10)14)6-13-12-3-20-6/h2-3,9H,1,11H2,(H,15,16)/t9-,10?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.40 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88779901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).