(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxy-4-methylpent-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-carboxy-4-methylpent-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-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54169705) has the molecular formula C17H18N4O6S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxy-4-methylpent-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-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54169705
Molecular Formula	C17H18N4O6S2
Molecular Weight	438.49 g/mol
Exact Mass	438.07
IUPAC Name	(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(C)(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/C17H18N4O6S2/c1-17(2,15(26)27)5-7(8-6-29-16(18)19-8)11(22)20-10-12(23)21-9(14(24)25)3-4-28-13(10)21/h3,5-6,10,13H,4H2,1-2H3,(H2,18,19)(H,20,22)(H,24,25)(H,26,27)/t10-,13+/m1/s1
InChIKey	OUDIDQFXWHLUSA-MFKMUULPSA-N
XLogP	0.59
TPSA	162.92 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	0.59
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-carboxy-4-methylpent-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-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54169705) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxy-4-methylpent-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-carboxy-4-methylpent-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-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(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-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OUDIDQFXWHLUSA-MFKMUULPSA-N. The full InChI is InChI=1S/C17H18N4O6S2/c1-17(2,15(26)27)5-7(8-6-29-16(18)19-8)11(22)20-10-12(23)21-9(14(24)25)3-4-28-13(10)21/h3,5-6,10,13H,4H2,1-2H3,(H2,18,19)(H,20,22)(H,24,25)(H,26,27)/t10-,13+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxy-4-methylpent-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-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 438.49 g/mol, XLogP of 0.59, 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-carboxy-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54169705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).