sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

C19H18ClN6NaO8S2 — CID 88628859

About sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 88628859) has the molecular formula C19H18ClN6NaO8S2 and a molecular weight of 580.96 g/mol. Its IUPAC name is sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
• PubChem CID: 88628859
• Molecular Formula: C19H18ClN6NaO8S2
• Molecular Weight: 580.96 g/mol
• Exact Mass: 580.02
• IUPAC Name: sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
• SMILES: CO/N=C(\C(=O)NC(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C19H19ClN6O8S2.Na/c1-34-25-15(12-9-35-19(22-12)23-13(27)7-20)17(29)24-14(10-5-3-2-4-6-10)16(28)21-11-8-26(18(11)30)36(31,32)33;/h2-6,9,11,14H,7-8H2,1H3,(H,21,28)(H,24,29)(H,22,23,27)(H,31,32,33);/q;+1/p-1/b25-15-
• InChIKey: ZTNVHPXMZNYHDF-WMJMVBMNSA-M
• XLogP: -3.68
• TPSA: 199.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.96
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

The IUPAC name of sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (CID 88628859) is sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is CO/N=C(\C(=O)NC(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1)c1csc(NC(=O)CCl)n1.[Na+].

What is the InChIKey of sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

The InChIKey is ZTNVHPXMZNYHDF-WMJMVBMNSA-M. The full InChI is InChI=1S/C19H19ClN6O8S2.Na/c1-34-25-15(12-9-35-19(22-12)23-13(27)7-20)17(29)24-14(10-5-3-2-4-6-10)16(28)21-11-8-26(18(11)30)36(31,32)33;/h2-6,9,11,14H,7-8H2,1H3,(H,21,28)(H,24,29)(H,22,23,27)(H,31,32,33);/q;+1/p-1/b25-15-;.

What are the key properties of sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 580.96 g/mol, XLogP of -3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88628859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).