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

C33H44N9O6S2+ — CID 138530117

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

(2Z)-2-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide (PubChem CID 138530117) has the molecular formula C33H44N9O6S2+ and a molecular weight of 726.91 g/mol. Its IUPAC name is (2Z)-2-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-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-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide
• PubChem CID: 138530117
• Molecular Formula: C33H44N9O6S2+
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.29
• IUPAC Name: (2Z)-2-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-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\OC(C)C2CCc3cc(-c4ccc(NCCN)[n+](CC5CNC5)c4)ccc3O2)c2csc(N)n2)C1(C)C
• InChI: InChI=1S/C33H43N9O6S2/c1-19(47-40-28(24-18-49-32(35)38-24)30(43)39-29-31(44)42(33(29,2)3)48-50-45-4)25-8-6-22-13-21(5-9-26(22)46-25)23-7-10-27(37-12-11-34)41(17-23)16-20-14-36-15-20/h5,7,9-10,13,17-20,25,29,36H,6,8,11-12,14-16,34H2,1-4H3,(H3,35,38,39,43)/p+1/b40-28-
• InChIKey: OCEHZXMUSHFNON-VDMDNSBISA-O
• XLogP: 2.02
• TPSA: 191.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-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-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide (CID 138530117) is (2Z)-2-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-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-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-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-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-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\OC(C)C2CCc3cc(-c4ccc(NCCN)[n+](CC5CNC5)c4)ccc3O2)c2csc(N)n2)C1(C)C.

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

The InChIKey is OCEHZXMUSHFNON-VDMDNSBISA-O. The full InChI is InChI=1S/C33H43N9O6S2/c1-19(47-40-28(24-18-49-32(35)38-24)30(43)39-29-31(44)42(33(29,2)3)48-50-45-4)25-8-6-22-13-21(5-9-26(22)46-25)23-7-10-27(37-12-11-34)41(17-23)16-20-14-36-15-20/h5,7,9-10,13,17-20,25,29,36H,6,8,11-12,14-16,34H2,1-4H3,(H3,35,38,39,43)/p+1/b40-28-.

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

(2Z)-2-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide has a molecular weight of 726.91 g/mol, XLogP of 2.02, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)acetamide is sourced from PubChem (CID 138530117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).