(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

C16H18N6O7S — CID 14201993

About (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 14201993) has the molecular formula C16H18N6O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• PubChem CID: 14201993
• Molecular Formula: C16H18N6O7S
• Molecular Weight: 438.42 g/mol
• Exact Mass: 438.10
• IUPAC Name: (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1CN2CCC(C(=O)OC)=C(C(=O)O)N2C1=O)c1csc(N)n1
• InChI: InChI=1S/C16H18N6O7S/c1-28-15(27)7-3-4-21-5-8(13(24)22(21)11(7)14(25)26)18-12(23)10(20-29-2)9-6-30-16(17)19-9/h6,8H,3-5H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-10-/t8-/m1/s1
• InChIKey: GNRFCLSJTPFNKO-PYCJSRDOSA-N
• XLogP: -1.46
• TPSA: 176.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

The IUPAC name of (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (CID 14201993) is (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

What is the SMILES notation for (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

The canonical SMILES for (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1CN2CCC(C(=O)OC)=C(C(=O)O)N2C1=O)c1csc(N)n1.

What is the InChIKey of (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

The InChIKey is GNRFCLSJTPFNKO-PYCJSRDOSA-N. The full InChI is InChI=1S/C16H18N6O7S/c1-28-15(27)7-3-4-21-5-8(13(24)22(21)11(7)14(25)26)18-12(23)10(20-29-2)9-6-30-16(17)19-9/h6,8H,3-5H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-10-/t8-/m1/s1.

What are the key properties of (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?

(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 438.42 g/mol, XLogP of -1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 14201993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).