(6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H13N5O3S3 — CID 7038182

About (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 7038182) has the molecular formula C11H13N5O3S3 and a molecular weight of 359.46 g/mol. Its IUPAC name is (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 7038182
• Molecular Formula: C11H13N5O3S3
• Molecular Weight: 359.46 g/mol
• Exact Mass: 359.02
• IUPAC Name: (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](N)[C@H]3SC2)s1
• InChI: InChI=1S/C11H13N5O3S3/c1-13-10-14-15-11(22-10)21-3-4-2-20-8-5(12)7(17)16(8)6(4)9(18)19/h5,8H,2-3,12H2,1H3,(H,13,14)(H,18,19)/t5-,8+/m0/s1
• InChIKey: SMMCOWGSFHSCMY-YLWLKBPMSA-N
• XLogP: 0.25
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.46
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 7038182) is (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](N)[C@H]3SC2)s1.

What is the InChIKey of (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SMMCOWGSFHSCMY-YLWLKBPMSA-N. The full InChI is InChI=1S/C11H13N5O3S3/c1-13-10-14-15-11(22-10)21-3-4-2-20-8-5(12)7(17)16(8)6(4)9(18)19/h5,8H,2-3,12H2,1H3,(H,13,14)(H,18,19)/t5-,8+/m0/s1.

What are the key properties of (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 359.46 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 7038182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).