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

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

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10072940) has the molecular formula C15H17N4O7PS2 and a molecular weight of 460.43 g/mol. Its IUPAC name is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	10072940
Molecular Formula	C15H17N4O7PS2
Molecular Weight	460.43 g/mol
Exact Mass	460.03
IUPAC Name	(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	COP(=O)(/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1)OC
InChI	InChI=1S/C15H17N4O7PS2/c1-25-27(24,26-2)5-7(8-6-29-15(16)17-8)11(20)18-10-12(21)19-9(14(22)23)3-4-28-13(10)19/h3,5-6,10,13H,4H2,1-2H3,(H2,16,17)(H,18,20)(H,22,23)/b7-5-/t10-,13-/m1/s1
InChIKey	GWQLUEGXTAVPQM-MIEUEZKFSA-N
XLogP	0.92
TPSA	161.15 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10072940) is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is GWQLUEGXTAVPQM-MIEUEZKFSA-N. The full InChI is InChI=1S/C15H17N4O7PS2/c1-25-27(24,26-2)5-7(8-6-29-15(16)17-8)11(20)18-10-12(21)19-9(14(22)23)3-4-28-13(10)19/h3,5-6,10,13H,4H2,1-2H3,(H2,16,17)(H,18,20)(H,22,23)/b7-5-/t10-,13-/m1/s1.

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

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 460.43 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10072940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).