2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H24N2O5S2 — CID 66857670

IUPAC2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC#CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C20H24N2O5S2/c1-2-3-7-20(8-4-9-20)16(23)6-5-14-12-27-19(26)22(14)10-11-28-18-21-15(13-29-18)17(24)25/h5-6,13-14,16,23H,4,7-12H2,1H3,(H,24,25)/b6-5+/t14-,16+/m0/s1
InChIKeyNTMLORZSAFILHZ-HMRWBYCRSA-N
MW436.56 g/mol
LogP3.26
Rot. Bonds9

About 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66857670) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66857670
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC#CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C20H24N2O5S2/c1-2-3-7-20(8-4-9-20)16(23)6-5-14-12-27-19(26)22(14)10-11-28-18-21-15(13-29-18)17(24)25/h5-6,13-14,16,23H,4,7-12H2,1H3,(H,24,25)/b6-5+/t14-,16+/m0/s1
InChIKeyNTMLORZSAFILHZ-HMRWBYCRSA-N
XLogP3.26
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 66857670) is 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC#CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1.
What is the InChIKey of 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NTMLORZSAFILHZ-HMRWBYCRSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-2-3-7-20(8-4-9-20)16(23)6-5-14-12-27-19(26)22(14)10-11-28-18-21-15(13-29-18)17(24)25/h5-6,13-14,16,23H,4,7-12H2,1H3,(H,24,25)/b6-5+/t14-,16+/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 436.56 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66857670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).