(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N7O7S4 — CID 139660924

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139660924) has the molecular formula C19H19N7O7S4 and a molecular weight of 585.67 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139660924
• Molecular Formula: C19H19N7O7S4
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.02
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCc1nsc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC)c4csc(NC=O)n4)[C@H]3SC2)n1
• InChI: InChI=1S/C19H19N7O7S4/c1-32-3-10-22-19(37-25-10)36-5-8-4-34-16-12(15(29)26(16)13(8)17(30)31)23-14(28)11(24-33-2)9-6-35-18(21-9)20-7-27/h6-7,12,16H,3-5H2,1-2H3,(H,23,28)(H,30,31)(H,20,21,27)/t12?,16-/m1/s1
• InChIKey: SLTBSGFWPBSCLW-PVQCJRHBSA-N
• XLogP: 0.59
• TPSA: 185.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139660924) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-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-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCc1nsc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC)c4csc(NC=O)n4)[C@H]3SC2)n1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SLTBSGFWPBSCLW-PVQCJRHBSA-N. The full InChI is InChI=1S/C19H19N7O7S4/c1-32-3-10-22-19(37-25-10)36-5-8-4-34-16-12(15(29)26(16)13(8)17(30)31)23-14(28)11(24-33-2)9-6-35-18(21-9)20-7-27/h6-7,12,16H,3-5H2,1-2H3,(H,23,28)(H,30,31)(H,20,21,27)/t12?,16-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 585.67 g/mol, XLogP of 0.59, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139660924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).