(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N9O5S3 — CID 88724218

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88724218) has the molecular formula C18H21N9O5S3 and a molecular weight of 539.63 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88724218
• Molecular Formula: C18H21N9O5S3
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.08
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H21N9O5S3/c1-7(2)32-23-10(9-6-34-17(19)20-9)13(28)21-11-14(29)27-12(16(30)31)8(4-33-15(11)27)5-35-18-22-24-25-26(18)3/h6-7,11,15H,4-5H2,1-3H3,(H2,19,20)(H,21,28)(H,30,31)/b23-10-/t11?,15-/m1/s1
• InChIKey: FSGPSKFNLKZLFD-LUQBQCRWSA-N
• XLogP: -0.09
• TPSA: 190.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88724218) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FSGPSKFNLKZLFD-LUQBQCRWSA-N. The full InChI is InChI=1S/C18H21N9O5S3/c1-7(2)32-23-10(9-6-34-17(19)20-9)13(28)21-11-14(29)27-12(16(30)31)8(4-33-15(11)27)5-35-18-22-24-25-26(18)3/h6-7,11,15H,4-5H2,1-3H3,(H2,19,20)(H,21,28)(H,30,31)/b23-10-/t11?,15-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88724218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).