(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H21N5O7S3 — CID 88627060

About (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88627060) has the molecular formula C17H21N5O7S3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88627060
• Molecular Formula: C17H21N5O7S3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.06
• IUPAC Name: (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@@H](NC(=O)/C(=N\OC3CCS(=O)(=O)C3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C17H21N5O7S3/c1-17(2)11(15(25)26)22-13(24)10(14(22)31-17)20-12(23)9(8-5-30-16(18)19-8)21-29-7-3-4-32(27,28)6-7/h5,7,10-11,14H,3-4,6H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/b21-9-/t7?,10-,11-,14+/m0/s1
• InChIKey: MMPANCSZTOQNIV-QZRUNIJDSA-N
• XLogP: -0.74
• TPSA: 181.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88627060) is (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@@H](NC(=O)/C(=N\OC3CCS(=O)(=O)C3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is MMPANCSZTOQNIV-QZRUNIJDSA-N. The full InChI is InChI=1S/C17H21N5O7S3/c1-17(2)11(15(25)26)22-13(24)10(14(22)31-17)20-12(23)9(8-5-30-16(18)19-8)21-29-7-3-4-32(27,28)6-7/h5,7,10-11,14H,3-4,6H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/b21-9-/t7?,10-,11-,14+/m0/s1.

What are the key properties of (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88627060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).