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

C20H19N9O5S5 — CID 15159490

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

(6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 15159490) has the molecular formula C20H19N9O5S5 and a molecular weight of 625.77 g/mol. Its IUPAC name is (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 15159490
• Molecular Formula: C20H19N9O5S5
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.01
• IUPAC Name: (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)CSc1nsc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4csc(N)n4)[C@H]3SC2)c1C#N
• InChI: InChI=1S/C20H19N9O5S5/c1-34-27-11(9-5-38-20(24)25-9)14(30)26-12-16(31)29-13(18(32)33)7(3-36-17(12)29)4-37-19-8(2-21)15(28-39-19)35-6-10(22)23/h5,12,17H,3-4,6H2,1H3,(H3,22,23)(H2,24,25)(H,26,30)(H,32,33)/b27-11-/t12-,17-/m1/s1
• InChIKey: GZYMYAIUNAXUOV-CLLYUGPASA-N
• XLogP: 0.96
• TPSA: 233.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 15159490) is (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)CSc1nsc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4csc(N)n4)[C@H]3SC2)c1C#N.

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

The InChIKey is GZYMYAIUNAXUOV-CLLYUGPASA-N. The full InChI is InChI=1S/C20H19N9O5S5/c1-34-27-11(9-5-38-20(24)25-9)14(30)26-12-16(31)29-13(18(32)33)7(3-36-17(12)29)4-37-19-8(2-21)15(28-39-19)35-6-10(22)23/h5,12,17H,3-4,6H2,1H3,(H3,22,23)(H2,24,25)(H,26,30)(H,32,33)/b27-11-/t12-,17-/m1/s1.

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

(6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 625.77 g/mol, XLogP of 0.96, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[3-(2-amino-2-iminoethyl)sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 15159490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).