(5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H14N4O5S2 — CID 88644710

About (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88644710) has the molecular formula C15H14N4O5S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88644710
• Molecular Formula: C15H14N4O5S2
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.04
• IUPAC Name: (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: Nc1nc(/C(C(=O)NC2C(=O)N3C(C(=O)O)CS[C@@H]23)=C2/C=CCO2)cs1
• InChI: InChI=1S/C15H14N4O5S2/c16-15-17-6(4-26-15)9(8-2-1-3-24-8)11(20)18-10-12(21)19-7(14(22)23)5-25-13(10)19/h1-2,4,7,10,13H,3,5H2,(H2,16,17)(H,18,20)(H,22,23)/b9-8+/t7?,10?,13-/m0/s1
• InChIKey: GKWZJLVPTSTHBR-SUFDNXAQSA-N
• XLogP: -0.12
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88644710) is (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Nc1nc(/C(C(=O)NC2C(=O)N3C(C(=O)O)CS[C@@H]23)=C2/C=CCO2)cs1.

What is the InChIKey of (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is GKWZJLVPTSTHBR-SUFDNXAQSA-N. The full InChI is InChI=1S/C15H14N4O5S2/c16-15-17-6(4-26-15)9(8-2-1-3-24-8)11(20)18-10-12(21)19-7(14(22)23)5-25-13(10)19/h1-2,4,7,10,13H,3,5H2,(H2,16,17)(H,18,20)(H,22,23)/b9-8+/t7?,10?,13-/m0/s1.

What are the key properties of (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-furan-5-ylidene)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88644710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).