(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C13H15ClN8O7S2 — CID 158524663

About (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 158524663) has the molecular formula C13H15ClN8O7S2 and a molecular weight of 494.90 g/mol. Its IUPAC name is (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 158524663
• Molecular Formula: C13H15ClN8O7S2
• Molecular Weight: 494.90 g/mol
• Exact Mass: 494.02
• IUPAC Name: (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)C1N=[N+]=[N-])c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C13H15ClN8O7S2/c1-5(2)29-20-8(6-4-30-13(16-6)17-7(23)3-14)11(24)18-9-10(19-21-15)22(12(9)25)31(26,27)28/h4-5,9-10H,3H2,1-2H3,(H,18,24)(H,16,17,23)(H,26,27,28)/t9-,10?/m0/s1
• InChIKey: GVAPPSRYXIZQSZ-RGURZIINSA-N
• XLogP: 0.22
• TPSA: 216.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.90
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 158524663) is (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CC(C)ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)C1N=[N+]=[N-])c1csc(NC(=O)CCl)n1.

What is the InChIKey of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is GVAPPSRYXIZQSZ-RGURZIINSA-N. The full InChI is InChI=1S/C13H15ClN8O7S2/c1-5(2)29-20-8(6-4-30-13(16-6)17-7(23)3-14)11(24)18-9-10(19-21-15)22(12(9)25)31(26,27)28/h4-5,9-10H,3H2,1-2H3,(H,18,24)(H,16,17,23)(H,26,27,28)/t9-,10?/m0/s1.

What are the key properties of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 494.90 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 158524663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).