(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C19H23N5O6S3 — CID 131718598

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 131718598) has the molecular formula C19H23N5O6S3 and a molecular weight of 513.62 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• PubChem CID: 131718598
• Molecular Formula: C19H23N5O6S3
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.08
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• SMILES: CC1(C)OCCC(CC2=C(C(=O)S)N3C(=O)C(NC(=O)/C(=N/O)c4csc(N)n4)[C@H]3SC2)O1
• InChI: InChI=1S/C19H23N5O6S3/c1-19(2)29-4-3-9(30-19)5-8-6-32-16-12(15(26)24(16)13(8)17(27)31)22-14(25)11(23-28)10-7-33-18(20)21-10/h7,9,12,16,28H,3-6H2,1-2H3,(H2,20,21)(H,22,25)(H,27,31)/b23-11+/t9?,12?,16-/m1/s1
• InChIKey: BCSSQYQMNOBMLL-WOEBNIJMSA-N
• XLogP: 0.95
• TPSA: 156.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 131718598) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is CC1(C)OCCC(CC2=C(C(=O)S)N3C(=O)C(NC(=O)/C(=N/O)c4csc(N)n4)[C@H]3SC2)O1.

What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The InChIKey is BCSSQYQMNOBMLL-WOEBNIJMSA-N. The full InChI is InChI=1S/C19H23N5O6S3/c1-19(2)29-4-3-9(30-19)5-8-6-32-16-12(15(26)24(16)13(8)17(27)31)22-14(25)11(23-28)10-7-33-18(20)21-10/h7,9,12,16,28H,3-6H2,1-2H3,(H2,20,21)(H,22,25)(H,27,31)/b23-11+/t9?,12?,16-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 513.62 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 131718598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).