(2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide

C29H37N8O6S2+ — CID 142554436

About (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide

(2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide (PubChem CID 142554436) has the molecular formula C29H37N8O6S2+ and a molecular weight of 657.80 g/mol. Its IUPAC name is (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide
• PubChem CID: 142554436
• Molecular Formula: C29H37N8O6S2+
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.23
• IUPAC Name: (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide
• SMILES: COSON1C(=O)C(NC(=O)/C(=N\OCC2CCc3cc(-c4ccc(NCCN)[n+](C)c4)ccc3O2)c2csc(N)n2)C1(C)C
• InChI: InChI=1S/C29H36N8O6S2/c1-29(2)25(27(39)37(29)43-45-40-4)34-26(38)24(21-16-44-28(31)33-21)35-41-15-20-8-5-18-13-17(6-9-22(18)42-20)19-7-10-23(32-12-11-30)36(3)14-19/h6-7,9-10,13-14,16,20,25H,5,8,11-12,15,30H2,1-4H3,(H3,31,33,34,38)/p+1/b35-24-
• InChIKey: AXFQUBJHJIMYNR-BGDIREAQSA-O
• XLogP: 1.95
• TPSA: 179.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

The IUPAC name of (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide (CID 142554436) is (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide.

What is the SMILES notation for (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

The canonical SMILES for (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide is COSON1C(=O)C(NC(=O)/C(=N\OCC2CCc3cc(-c4ccc(NCCN)[n+](C)c4)ccc3O2)c2csc(N)n2)C1(C)C.

What is the InChIKey of (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

The InChIKey is AXFQUBJHJIMYNR-BGDIREAQSA-O. The full InChI is InChI=1S/C29H36N8O6S2/c1-29(2)25(27(39)37(29)43-45-40-4)34-26(38)24(21-16-44-28(31)33-21)35-41-15-20-8-5-18-13-17(6-9-22(18)42-20)19-7-10-23(32-12-11-30)36(3)14-19/h6-7,9-10,13-14,16,20,25H,5,8,11-12,15,30H2,1-4H3,(H3,31,33,34,38)/p+1/b35-24-.

What are the key properties of (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide?

(2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide has a molecular weight of 657.80 g/mol, XLogP of 1.95, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[6-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide is sourced from PubChem (CID 142554436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).