2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C30H37N7O8S2 — CID 168891508

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 168891508) has the molecular formula C30H37N7O8S2 and a molecular weight of 687.80 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• PubChem CID: 168891508
• Molecular Formula: C30H37N7O8S2
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.21
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• SMILES: CC(O/N=C(\C(=O)NC1C(=O)N(OSO)C1(C)C)c1csc(N)n1)(C(=O)O)C1CCc2cc(/C(N)=N/C3CCCC4CC43)ccc2O1
• InChI: InChI=1S/C30H37N7O8S2/c1-29(2)23(26(39)37(29)45-47-42)35-25(38)22(19-13-46-28(32)34-19)36-44-30(3,27(40)41)21-10-8-15-11-16(7-9-20(15)43-21)24(31)33-18-6-4-5-14-12-17(14)18/h7,9,11,13-14,17-18,21,23,42H,4-6,8,10,12H2,1-3H3,(H2,31,33)(H2,32,34)(H,35,38)(H,40,41)/b36-22-
• InChIKey: NQGCXNNJRNZIDX-ICUTVXMZSA-N
• XLogP: 2.74
• TPSA: 224.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 168891508) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CC(O/N=C(\C(=O)NC1C(=O)N(OSO)C1(C)C)c1csc(N)n1)(C(=O)O)C1CCc2cc(/C(N)=N/C3CCCC4CC43)ccc2O1.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The InChIKey is NQGCXNNJRNZIDX-ICUTVXMZSA-N. The full InChI is InChI=1S/C30H37N7O8S2/c1-29(2)23(26(39)37(29)45-47-42)35-25(38)22(19-13-46-28(32)34-19)36-44-30(3,27(40)41)21-10-8-15-11-16(7-9-20(15)43-21)24(31)33-18-6-4-5-14-12-17(14)18/h7,9,11,13-14,17-18,21,23,42H,4-6,8,10,12H2,1-3H3,(H2,31,33)(H2,32,34)(H,35,38)(H,40,41)/b36-22-.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 687.80 g/mol, XLogP of 2.74, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-[6-[N'-(2-bicyclo[4.1.0]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 168891508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).