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

C16H15N5O3S4 — CID 139780344

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

(6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139780344) has the molecular formula C16H15N5O3S4 and a molecular weight of 453.60 g/mol. Its IUPAC name is (6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• PubChem CID: 139780344
• Molecular Formula: C16H15N5O3S4
• Molecular Weight: 453.60 g/mol
• Exact Mass: 453.01
• IUPAC Name: (6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• SMILES: CNc1nnc(C2=C(C(=O)S)N3C(=O)[C@@H](NC(=O)Cc4ccsc4)[C@H]3SC2)s1
• InChI: InChI=1S/C16H15N5O3S4/c1-17-16-20-19-12(28-16)8-6-27-14-10(13(23)21(14)11(8)15(24)25)18-9(22)4-7-2-3-26-5-7/h2-3,5,10,14H,4,6H2,1H3,(H,17,20)(H,18,22)(H,24,25)/t10-,14-/m1/s1
• InChIKey: ILRVCOIEEWBVFM-QMTHXVAHSA-N
• XLogP: 1.45
• TPSA: 104.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.60
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139780344) is (6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

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

The canonical SMILES for (6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is CNc1nnc(C2=C(C(=O)S)N3C(=O)[C@@H](NC(=O)Cc4ccsc4)[C@H]3SC2)s1.

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

The InChIKey is ILRVCOIEEWBVFM-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H15N5O3S4/c1-17-16-20-19-12(28-16)8-6-27-14-10(13(23)21(14)11(8)15(24)25)18-9(22)4-7-2-3-26-5-7/h2-3,5,10,14H,4,6H2,1H3,(H,17,20)(H,18,22)(H,24,25)/t10-,14-/m1/s1.

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

(6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 453.60 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139780344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).