(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18395114) has the molecular formula C17H20N3O4S+ and a molecular weight of 362.43 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	18395114
Molecular Formula	C17H20N3O4S+
Molecular Weight	362.43 g/mol
Exact Mass	362.12
IUPAC Name	(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	Cc1csc2c[n+](CC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12
InChI	InChI=1S/C17H19N3O4S/c1-8-6-25-12-5-18(7-19(8)12)4-11-9(2)14-13(10(3)21)16(22)20(14)15(11)17(23)24/h5-7,9-10,13-14,21H,4H2,1-3H3/p+1/t9-,10+,13+,14+/m0/s1
InChIKey	WELKVLRQKHKASF-GZZJDILISA-O
XLogP	0.79
TPSA	86.13 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18395114) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1csc2c[n+](CC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12.

What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is WELKVLRQKHKASF-GZZJDILISA-O. The full InChI is InChI=1S/C17H19N3O4S/c1-8-6-25-12-5-18(7-19(8)12)4-11-9(2)14-13(10(3)21)16(22)20(14)15(11)17(23)24/h5-7,9-10,13-14,21H,4H2,1-3H3/p+1/t9-,10+,13+,14+/m0/s1.

What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18395114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).