4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

C17H18N6O9S2 — CID 142395145

About 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 142395145) has the molecular formula C17H18N6O9S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• PubChem CID: 142395145
• Molecular Formula: C17H18N6O9S2
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.06
• IUPAC Name: 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• SMILES: CC1C(=O)OC2(C(=O)O)C1CS(=O)C1C(NC(=O)/C(=N\OCC(N)=O)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C17H18N6O9S2/c1-5-6-4-34(30)13-10(12(26)23(13)17(6,15(28)29)32-14(5)27)21-11(25)9(22-31-2-8(18)24)7-3-33-16(19)20-7/h3,5-6,10,13H,2,4H2,1H3,(H2,18,24)(H2,19,20)(H,21,25)(H,28,29)/b22-9-
• InChIKey: HMSCWFLGSWFYRT-AFPJDJCSSA-N
• XLogP: -3.06
• TPSA: 233.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The IUPAC name of 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 142395145) is 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The canonical SMILES for 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is CC1C(=O)OC2(C(=O)O)C1CS(=O)C1C(NC(=O)/C(=N\OCC(N)=O)c3csc(N)n3)C(=O)N12.

What is the InChIKey of 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The InChIKey is HMSCWFLGSWFYRT-AFPJDJCSSA-N. The full InChI is InChI=1S/C17H18N6O9S2/c1-5-6-4-34(30)13-10(12(26)23(13)17(6,15(28)29)32-14(5)27)21-11(25)9(22-31-2-8(18)24)7-3-33-16(19)20-7/h3,5-6,10,13H,2,4H2,1H3,(H2,18,24)(H2,19,20)(H,21,25)(H,28,29)/b22-9-.

What are the key properties of 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 514.50 g/mol, XLogP of -3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 142395145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).