(Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid

C16H18N4O6S2 — CID 172578874

About (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid

(Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid (PubChem CID 172578874) has the molecular formula C16H18N4O6S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid
• PubChem CID: 172578874
• Molecular Formula: C16H18N4O6S2
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.07
• IUPAC Name: (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid
• SMILES: COC(=O)C1=CCSC2C(NC(=O)/C(=C\CC(=O)O)C3CSC(N)=N3)C(=O)N12
• InChI: InChI=1S/C16H18N4O6S2/c1-26-15(25)9-4-5-27-14-11(13(24)20(9)14)19-12(23)7(2-3-10(21)22)8-6-28-16(17)18-8/h2,4,8,11,14H,3,5-6H2,1H3,(H2,17,18)(H,19,23)(H,21,22)/b7-2-
• InChIKey: LLJDDGWWPCECIT-UQCOIBPSSA-N
• XLogP: -0.73
• TPSA: 151.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid?

The IUPAC name of (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid (CID 172578874) is (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid.

What is the SMILES notation for (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid?

The canonical SMILES for (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid is COC(=O)C1=CCSC2C(NC(=O)/C(=C\CC(=O)O)C3CSC(N)=N3)C(=O)N12.

What is the InChIKey of (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid?

The InChIKey is LLJDDGWWPCECIT-UQCOIBPSSA-N. The full InChI is InChI=1S/C16H18N4O6S2/c1-26-15(25)9-4-5-27-14-11(13(24)20(9)14)19-12(23)7(2-3-10(21)22)8-6-28-16(17)18-8/h2,4,8,11,14H,3,5-6H2,1H3,(H2,17,18)(H,19,23)(H,21,22)/b7-2-.

What are the key properties of (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid?

(Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid has a molecular weight of 426.48 g/mol, XLogP of -0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-5-[(2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-5-oxopent-3-enoic acid is sourced from PubChem (CID 172578874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).