3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid

C18H17ClN6O8S2 — CID 88628332

About 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid

3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid (PubChem CID 88628332) has the molecular formula C18H17ClN6O8S2 and a molecular weight of 544.96 g/mol. Its IUPAC name is 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid
• PubChem CID: 88628332
• Molecular Formula: C18H17ClN6O8S2
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.02
• IUPAC Name: 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1C(=O)Nc1ccccc1)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C18H17ClN6O8S2/c1-33-24-12(10-8-34-18(21-10)22-11(26)7-19)15(27)23-13-14(25(17(13)29)35(30,31)32)16(28)20-9-5-3-2-4-6-9/h2-6,8,13-14H,7H2,1H3,(H,20,28)(H,23,27)(H,21,22,26)(H,30,31,32)/b24-12-
• InChIKey: YGRJELRHSZAQRN-MSXFZWOLSA-N
• XLogP: -0.19
• TPSA: 196.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid?

The IUPAC name of 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid (CID 88628332) is 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid?

The canonical SMILES for 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid is CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1C(=O)Nc1ccccc1)c1csc(NC(=O)CCl)n1.

What is the InChIKey of 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid?

The InChIKey is YGRJELRHSZAQRN-MSXFZWOLSA-N. The full InChI is InChI=1S/C18H17ClN6O8S2/c1-33-24-12(10-8-34-18(21-10)22-11(26)7-19)15(27)23-13-14(25(17(13)29)35(30,31)32)16(28)20-9-5-3-2-4-6-9/h2-6,8,13-14H,7H2,1H3,(H,20,28)(H,23,27)(H,21,22,26)(H,30,31,32)/b24-12-.

What are the key properties of 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid?

3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid has a molecular weight of 544.96 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid is sourced from PubChem (CID 88628332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).