7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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

C18H18N8O5S3 — CID 23316818

About 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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

7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 23316818) has the molecular formula C18H18N8O5S3 and a molecular weight of 522.59 g/mol. Its IUPAC name is 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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: 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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: 23316818
• Molecular Formula: C18H18N8O5S3
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.06
• IUPAC Name: 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1nccc(N)n1
• InChI: InChI=1S/C18H18N8O5S3/c1-7-23-24-18(34-7)33-6-8-5-32-16-11(15(28)26(16)12(8)17(29)30)22-14(27)10(25-31-2)13-20-4-3-9(19)21-13/h3-4,11,16H,5-6H2,1-2H3,(H,22,27)(H,29,30)(H2,19,20,21)/b25-10+
• InChIKey: IGSIUXSXENZVGQ-KIBLKLHPSA-N
• XLogP: 0.10
• TPSA: 185.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 23316818) is 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1nccc(N)n1.

What is the InChIKey of 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 IGSIUXSXENZVGQ-KIBLKLHPSA-N. The full InChI is InChI=1S/C18H18N8O5S3/c1-7-23-24-18(34-7)33-6-8-5-32-16-11(15(28)26(16)12(8)17(29)30)22-14(27)10(25-31-2)13-20-4-3-9(19)21-13/h3-4,11,16H,5-6H2,1-2H3,(H,22,27)(H,29,30)(H2,19,20,21)/b25-10+.

What are the key properties of 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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?

7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 522.59 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-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 23316818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).