(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N8O5S3 — CID 88675300

About (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675300) has the molecular formula C19H20N8O5S3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675300
• Molecular Formula: C19H20N8O5S3
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.07
• IUPAC Name: (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1nccc(N)n1
• InChI: InChI=1S/C19H20N8O5S3/c1-2-5-32-26-11(14-21-4-3-10(20)23-14)15(28)24-12-16(29)27-13(18(30)31)9(6-33-17(12)27)7-34-19-25-22-8-35-19/h3-4,8,12,17H,2,5-7H2,1H3,(H,24,28)(H,30,31)(H2,20,21,23)/b26-11-/t12?,17-/m1/s1
• InChIKey: NDIKGUUSVYMBHN-WNBTZEOMSA-N
• XLogP: 0.57
• TPSA: 185.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675300) is (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1nccc(N)n1.

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

The InChIKey is NDIKGUUSVYMBHN-WNBTZEOMSA-N. The full InChI is InChI=1S/C19H20N8O5S3/c1-2-5-32-26-11(14-21-4-3-10(20)23-14)15(28)24-12-16(29)27-13(18(30)31)9(6-33-17(12)27)7-34-19-25-22-8-35-19/h3-4,8,12,17H,2,5-7H2,1H3,(H,24,28)(H,30,31)(H2,20,21,23)/b26-11-/t12?,17-/m1/s1.

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

(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.62 g/mol, XLogP of 0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).