(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54024001) has the molecular formula C16H16N4O6S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54024001
Molecular Formula	C16H16N4O6S2
Molecular Weight	424.46 g/mol
Exact Mass	424.05
IUPAC Name	(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(C=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1)C(=O)O
InChI	InChI=1S/C16H16N4O6S2/c1-6(14(23)24)4-7(8-5-28-16(17)18-8)11(21)19-10-12(22)20-9(15(25)26)2-3-27-13(10)20/h2,4-6,10,13H,3H2,1H3,(H2,17,18)(H,19,21)(H,23,24)(H,25,26)/t6?,10-,13+/m1/s1
InChIKey	LAWWMUTUCGLRRW-LPRGUMPKSA-N
XLogP	0.20
TPSA	162.92 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54024001) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LAWWMUTUCGLRRW-LPRGUMPKSA-N. The full InChI is InChI=1S/C16H16N4O6S2/c1-6(14(23)24)4-7(8-5-28-16(17)18-8)11(21)19-10-12(22)20-9(15(25)26)2-3-27-13(10)20/h2,4-6,10,13H,3H2,1H3,(H2,17,18)(H,19,21)(H,23,24)(H,25,26)/t6?,10-,13+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxypent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54024001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).