6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H22N4O4S2 — CID 88736999

About 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88736999) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88736999
• Molecular Formula: C21H22N4O4S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.11
• IUPAC Name: 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: Cc1cc(C)c(/C=C(\C(=O)NC2C(=O)N3C(C(=O)O)CSC23)c2csc(N)n2)c(C)c1
• InChI: InChI=1S/C21H22N4O4S2/c1-9-4-10(2)12(11(3)5-9)6-13(14-7-31-21(22)23-14)17(26)24-16-18(27)25-15(20(28)29)8-30-19(16)25/h4-7,15-16,19H,8H2,1-3H3,(H2,22,23)(H,24,26)(H,28,29)/b13-6-
• InChIKey: XLABBPWJVMONJR-MLPAPPSSSA-N
• XLogP: 2.04
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88736999) is 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1cc(C)c(/C=C(\C(=O)NC2C(=O)N3C(C(=O)O)CSC23)c2csc(N)n2)c(C)c1.

What is the InChIKey of 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is XLABBPWJVMONJR-MLPAPPSSSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-9-4-10(2)12(11(3)5-9)6-13(14-7-31-21(22)23-14)17(26)24-16-18(27)25-15(20(28)29)8-30-19(16)25/h4-7,15-16,19H,8H2,1-3H3,(H2,22,23)(H,24,26)(H,28,29)/b13-6-.

What are the key properties of 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 458.57 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,4,6-trimethylphenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88736999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).