3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N3O4S2 — CID 143003583

About 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 143003583) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 143003583
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(/C=C\C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2)SCN1
• InChI: InChI=1S/C21H21N3O4S2/c1-12-15(30-11-22-12)8-7-14-10-29-20-17(19(26)24(20)18(14)21(27)28)23-16(25)9-13-5-3-2-4-6-13/h2-8,17,20,22H,9-11H2,1H3,(H,23,25)(H,27,28)/b8-7-
• InChIKey: GGDKJVFZNHONSX-FPLPWBNLSA-N
• XLogP: 2.05
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 143003583) is 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(/C=C\C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2)SCN1.

What is the InChIKey of 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GGDKJVFZNHONSX-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-12-15(30-11-22-12)8-7-14-10-29-20-17(19(26)24(20)18(14)21(27)28)23-16(25)9-13-5-3-2-4-6-13/h2-8,17,20,22H,9-11H2,1H3,(H,23,25)(H,27,28)/b8-7-.

What are the key properties of 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 143003583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).