(6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H14N6O3S3 — CID 70508497

About (6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70508497) has the molecular formula C14H14N6O3S3 and a molecular weight of 410.51 g/mol. Its IUPAC name is (6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-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)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70508497
• Molecular Formula: C14H14N6O3S3
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.03
• IUPAC Name: (6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(Nc4ncc[nH]4)[C@H]3SC2)s1
• InChI: InChI=1S/C14H14N6O3S3/c1-6-18-19-14(26-6)25-5-7-4-24-11-8(17-13-15-2-3-16-13)10(21)20(11)9(7)12(22)23/h2-3,8,11H,4-5H2,1H3,(H,22,23)(H2,15,16,17)/t8?,11-/m1/s1
• InChIKey: YBSKMRJEESVZPZ-QHDYGNBISA-N
• XLogP: 1.40
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-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)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70508497) is (6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-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)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-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)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(Nc4ncc[nH]4)[C@H]3SC2)s1.

What is the InChIKey of (6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-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 YBSKMRJEESVZPZ-QHDYGNBISA-N. The full InChI is InChI=1S/C14H14N6O3S3/c1-6-18-19-14(26-6)25-5-7-4-24-11-8(17-13-15-2-3-16-13)10(21)20(11)9(7)12(22)23/h2-3,8,11H,4-5H2,1H3,(H,22,23)(H2,15,16,17)/t8?,11-/m1/s1.

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

(6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-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 410.51 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-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 70508497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).