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

C18H21N5O5S2 — CID 139627201

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139627201) has the molecular formula C18H21N5O5S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139627201
• Molecular Formula: C18H21N5O5S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.10
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(C)C)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C18H21N5O5S2/c1-4-9-6-29-16-12(15(25)23(16)13(9)17(26)27)21-14(24)11(22-28-5-8(2)3)10-7-30-18(19)20-10/h4,7-8,12,16H,1,5-6H2,2-3H3,(H2,19,20)(H,21,24)(H,26,27)/t12?,16-/m1/s1
• InChIKey: CVMNCNFUNKYQAZ-PVQCJRHBSA-N
• XLogP: 1.03
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139627201) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-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-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(C)C)c3csc(N)n3)[C@H]2SC1.

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

The InChIKey is CVMNCNFUNKYQAZ-PVQCJRHBSA-N. The full InChI is InChI=1S/C18H21N5O5S2/c1-4-9-6-29-16-12(15(25)23(16)13(9)17(26)27)21-14(24)11(22-28-5-8(2)3)10-7-30-18(19)20-10/h4,7-8,12,16H,1,5-6H2,2-3H3,(H2,19,20)(H,21,24)(H,26,27)/t12?,16-/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139627201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).