(1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid

C16H14ClN5O8S2 — CID 57075954

About (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid

(1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid (PubChem CID 57075954) has the molecular formula C16H14ClN5O8S2 and a molecular weight of 503.90 g/mol. Its IUPAC name is (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid
• PubChem CID: 57075954
• Molecular Formula: C16H14ClN5O8S2
• Molecular Weight: 503.90 g/mol
• Exact Mass: 503.00
• IUPAC Name: (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1S[C@H]1CC(=O)O[C@]12C(=O)O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C16H14ClN5O8S2/c1-29-21-9(5-4-31-15(18-5)19-7(23)3-17)11(25)20-10-12(26)22-13(10)32-6-2-8(24)30-16(6,22)14(27)28/h4,6,10,13H,2-3H2,1H3,(H,20,25)(H,27,28)(H,18,19,23)/t6-,10+,13+,16-/m0/s1
• InChIKey: JQMYZFDVJOUZEA-YIXVYASFSA-N
• XLogP: -0.83
• TPSA: 176.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.90
LogP ≤ 5	-0.83
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid?

The IUPAC name of (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid (CID 57075954) is (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid.

What is the SMILES notation for (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid?

The canonical SMILES for (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1S[C@H]1CC(=O)O[C@]12C(=O)O)c1csc(NC(=O)CCl)n1.

What is the InChIKey of (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid?

The InChIKey is JQMYZFDVJOUZEA-YIXVYASFSA-N. The full InChI is InChI=1S/C16H14ClN5O8S2/c1-29-21-9(5-4-31-15(18-5)19-7(23)3-17)11(25)20-10-12(26)22-13(10)32-6-2-8(24)30-16(6,22)14(27)28/h4,6,10,13H,2-3H2,1H3,(H,20,25)(H,27,28)(H,18,19,23)/t6-,10+,13+,16-/m0/s1.

What are the key properties of (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid?

(1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid has a molecular weight of 503.90 g/mol, XLogP of -0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid is sourced from PubChem (CID 57075954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).