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

C18H21N5O6S2 — CID 173389501

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

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173389501) has the molecular formula C18H21N5O6S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• PubChem CID: 173389501
• Molecular Formula: C18H21N5O6S2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.09
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• SMILES: CCCCCON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C18H21N5O6S2/c1-2-3-4-5-29-22-12(11-8-31-18(20-11)19-9-24)14(25)21-13-15(26)23-6-10(17(27)28)7-30-16(13)23/h6,8-9,13,16H,2-5,7H2,1H3,(H,21,25)(H,27,28)(H,19,20,24)/t13?,16-/m1/s1
• InChIKey: HWGDYLBEBVVUNM-FQNRMIAFSA-N
• XLogP: 0.99
• TPSA: 150.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173389501) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CCCCCON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)CS[C@H]12)c1csc(NC=O)n1.

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

The InChIKey is HWGDYLBEBVVUNM-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H21N5O6S2/c1-2-3-4-5-29-22-12(11-8-31-18(20-11)19-9-24)14(25)21-13-15(26)23-6-10(17(27)28)7-30-16(13)23/h6,8-9,13,16H,2-5,7H2,1H3,(H,21,25)(H,27,28)(H,19,20,24)/t13?,16-/m1/s1.

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

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 0.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173389501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).