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

C17H15N5O10S2 — CID 142395154

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

4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 142395154) has the molecular formula C17H15N5O10S2 and a molecular weight of 513.47 g/mol. Its IUPAC name is 4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-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-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• PubChem CID: 142395154
• Molecular Formula: C17H15N5O10S2
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.03
• IUPAC Name: 4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• SMILES: C=C(O/N=C(\C(=O)NC1C(=O)N2C1S(=O)CC1CC(=O)OC12C(=O)O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C17H15N5O10S2/c1-5(14(26)27)32-21-9(7-3-33-16(18)19-7)11(24)20-10-12(25)22-13(10)34(30)4-6-2-8(23)31-17(6,22)15(28)29/h3,6,10,13H,1-2,4H2,(H2,18,19)(H,20,24)(H,26,27)(H,28,29)/b21-9-
• InChIKey: WOTUPAIJGDVRAO-NKVSQWTQSA-N
• XLogP: -2.20
• TPSA: 227.88 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	513.47
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-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-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 142395154) is 4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-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-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-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-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is C=C(O/N=C(\C(=O)NC1C(=O)N2C1S(=O)CC1CC(=O)OC12C(=O)O)c1csc(N)n1)C(=O)O.

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

The InChIKey is WOTUPAIJGDVRAO-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H15N5O10S2/c1-5(14(26)27)32-21-9(7-3-33-16(18)19-7)11(24)20-10-12(25)22-13(10)34(30)4-6-2-8(23)31-17(6,22)15(28)29/h3,6,10,13H,1-2,4H2,(H2,18,19)(H,20,24)(H,26,27)(H,28,29)/b21-9-.

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

4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 513.47 g/mol, XLogP of -2.20, 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-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 142395154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).