(6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

C23H30ClN9O7S3 — CID 173430544

About (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

(6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (PubChem CID 173430544) has the molecular formula C23H30ClN9O7S3 and a molecular weight of 676.20 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
• PubChem CID: 173430544
• Molecular Formula: C23H30ClN9O7S3
• Molecular Weight: 676.20 g/mol
• Exact Mass: 675.11
• IUPAC Name: (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
• SMILES: C#CCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)N3C=CSC3N)C(=O)N2C1.Cl
• InChI: InChI=1S/C23H29N9O7S3.ClH/c1-5-6-32-21(26-28-29-32)42-12-23(19(36)37)10-31-17(35)14(18(31)41-11-23)25-16(34)15(30-7-8-40-20(30)24)27-38-9-13(33)39-22(2,3)4;/h1,7-8,14,18,20H,6,9-12,24H2,2-4H3,(H,25,34)(H,36,37);1H/t14?,18-,20?,23?;/m1./s1
• InChIKey: BOIQHQDMOJGCGK-RIHIDSQKSA-N
• XLogP: -0.27
• TPSA: 207.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.20
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

The IUPAC name of (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (CID 173430544) is (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

The canonical SMILES for (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is C#CCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)N3C=CSC3N)C(=O)N2C1.Cl.

What is the InChIKey of (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

The InChIKey is BOIQHQDMOJGCGK-RIHIDSQKSA-N. The full InChI is InChI=1S/C23H29N9O7S3.ClH/c1-5-6-32-21(26-28-29-32)42-12-23(19(36)37)10-31-17(35)14(18(31)41-11-23)25-16(34)15(30-7-8-40-20(30)24)27-38-9-13(33)39-22(2,3)4;/h1,7-8,14,18,20H,6,9-12,24H2,2-4H3,(H,25,34)(H,36,37);1H/t14?,18-,20?,23?;/m1./s1.

What are the key properties of (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

(6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride has a molecular weight of 676.20 g/mol, XLogP of -0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 173430544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).