N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C15H16FN5O2S2 — CID 3003159

IUPACN-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CN)s3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H16FN5O2S2/c1-8(24)18-6-10-7-21(15(22)23-10)9-2-3-11(12(16)4-9)14-20-19-13(5-17)25-14/h2-4,10H,5-7,17H2,1H3,(H,18,24)/t10-/m0/s1
InChIKeyVRDDBFGKCZEHAE-JTQLQIEISA-N
MW381.46 g/mol
LogP2.07
Rot. Bonds5

About N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 3003159) has the molecular formula C15H16FN5O2S2 and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID3003159
Molecular FormulaC15H16FN5O2S2
Molecular Weight381.46 g/mol
Exact Mass381.07
IUPAC NameN-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CN)s3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H16FN5O2S2/c1-8(24)18-6-10-7-21(15(22)23-10)9-2-3-11(12(16)4-9)14-20-19-13(5-17)25-14/h2-4,10H,5-7,17H2,1H3,(H,18,24)/t10-/m0/s1
InChIKeyVRDDBFGKCZEHAE-JTQLQIEISA-N
XLogP2.07
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 3003159) is N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CN)s3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is VRDDBFGKCZEHAE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FN5O2S2/c1-8(24)18-6-10-7-21(15(22)23-10)9-2-3-11(12(16)4-9)14-20-19-13(5-17)25-14/h2-4,10H,5-7,17H2,1H3,(H,18,24)/t10-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 381.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 3003159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).