(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20F2N6O5S2 — CID 57112565

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57112565) has the molecular formula C19H20F2N6O5S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57112565
• Molecular Formula: C19H20F2N6O5S2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.09
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC(F)F)C(=O)NC2C(=O)N3C(C(=O)O)=C(CN4CC=CCC4)CS[C@@H]23)cs1
• InChI: InChI=1S/C19H20F2N6O5S2/c20-18(21)32-25-11(10-8-34-19(22)23-10)14(28)24-12-15(29)27-13(17(30)31)9(7-33-16(12)27)6-26-4-2-1-3-5-26/h1-2,8,12,16,18H,3-7H2,(H2,22,23)(H,24,28)(H,30,31)/t12?,16-/m0/s1
• InChIKey: AYNVBCLIJWKCAP-INSVYWFGSA-N
• XLogP: 0.67
• TPSA: 150.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57112565) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC(F)F)C(=O)NC2C(=O)N3C(C(=O)O)=C(CN4CC=CCC4)CS[C@@H]23)cs1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AYNVBCLIJWKCAP-INSVYWFGSA-N. The full InChI is InChI=1S/C19H20F2N6O5S2/c20-18(21)32-25-11(10-8-34-19(22)23-10)14(28)24-12-15(29)27-13(17(30)31)9(7-33-16(12)27)6-26-4-2-1-3-5-26/h1-2,8,12,16,18H,3-7H2,(H2,22,23)(H,24,28)(H,30,31)/t12?,16-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.54 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57112565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).