(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H24N10O5S3 — CID 88502908

About (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88502908) has the molecular formula C19H24N10O5S3 and a molecular weight of 568.67 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88502908
• Molecular Formula: C19H24N10O5S3
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.11
• IUPAC Name: (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC)c4nsc(N)n4)[C@@H]3SC2)=NC(N)=CC1N
• InChI: InChI=1S/C19H24N10O5S3/c1-3-28-9(21)4-8(20)23-19(28)36-6-7-5-35-16-11(15(31)29(16)12(7)17(32)33)24-14(30)10(26-34-2)13-25-18(22)37-27-13/h4,9,11,16H,3,5-6,20-21H2,1-2H3,(H,24,30)(H,32,33)(H2,22,25,27)/b26-10-/t9?,11?,16-/m0/s1
• InChIKey: AGGOLRQMAFTHHW-XRUBSPEWSA-N
• XLogP: -1.28
• TPSA: 227.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88502908) is (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC)c4nsc(N)n4)[C@@H]3SC2)=NC(N)=CC1N.

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

The InChIKey is AGGOLRQMAFTHHW-XRUBSPEWSA-N. The full InChI is InChI=1S/C19H24N10O5S3/c1-3-28-9(21)4-8(20)23-19(28)36-6-7-5-35-16-11(15(31)29(16)12(7)17(32)33)24-14(30)10(26-34-2)13-25-18(22)37-27-13/h4,9,11,16H,3,5-6,20-21H2,1-2H3,(H,24,30)(H,32,33)(H2,22,25,27)/b26-10-/t9?,11?,16-/m0/s1.

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

(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 568.67 g/mol, XLogP of -1.28, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88502908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).