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

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 91291231) has the molecular formula C19H24N2O6S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	91291231
Molecular Formula	C19H24N2O6S2
Molecular Weight	440.54 g/mol
Exact Mass	440.11
IUPAC Name	(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3scnc3COCCCO)[C@H](C)[C@H]12
InChI	InChI=1S/C19H24N2O6S2/c1-10-15-14(11(2)23)18(24)21(15)16(19(25)26)17(10)28-7-4-13-12(20-9-29-13)8-27-6-3-5-22/h4,7,9-11,14-15,22-23H,3,5-6,8H2,1-2H3,(H,25,26)/t10-,11-,14-,15-/m1/s1
InChIKey	YOOLVOSGPCJBID-YIKOMLBNSA-N
XLogP	1.90
TPSA	120.19 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 91291231) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3scnc3COCCCO)[C@H](C)[C@H]12.

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

The InChIKey is YOOLVOSGPCJBID-YIKOMLBNSA-N. The full InChI is InChI=1S/C19H24N2O6S2/c1-10-15-14(11(2)23)18(24)21(15)16(19(25)26)17(10)28-7-4-13-12(20-9-29-13)8-27-6-3-5-22/h4,7,9-11,14-15,22-23H,3,5-6,8H2,1-2H3,(H,25,26)/t10-,11-,14-,15-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 91291231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).