N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C15H18FN3O4S2 — CID 10293582

IUPACN-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc3c(c2)CS(=O)(=O)N3CCF)C(=O)O1
InChIInChI=1S/C15H18FN3O4S2/c1-10(24)17-7-13-8-18(15(20)23-13)12-2-3-14-11(6-12)9-25(21,22)19(14)5-4-16/h2-3,6,13H,4-5,7-9H2,1H3,(H,17,24)/t13-/m0/s1
InChIKeyGPBUKVHUSKFPDP-ZDUSSCGKSA-N
MW387.46 g/mol
LogP1.57
Rot. Bonds5

About N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10293582) has the molecular formula C15H18FN3O4S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID10293582
Molecular FormulaC15H18FN3O4S2
Molecular Weight387.46 g/mol
Exact Mass387.07
IUPAC NameN-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc3c(c2)CS(=O)(=O)N3CCF)C(=O)O1
InChIInChI=1S/C15H18FN3O4S2/c1-10(24)17-7-13-8-18(15(20)23-13)12-2-3-14-11(6-12)9-25(21,22)19(14)5-4-16/h2-3,6,13H,4-5,7-9H2,1H3,(H,17,24)/t13-/m0/s1
InChIKeyGPBUKVHUSKFPDP-ZDUSSCGKSA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 10293582) is N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc3c(c2)CS(=O)(=O)N3CCF)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is GPBUKVHUSKFPDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FN3O4S2/c1-10(24)17-7-13-8-18(15(20)23-13)12-2-3-14-11(6-12)9-25(21,22)19(14)5-4-16/h2-3,6,13H,4-5,7-9H2,1H3,(H,17,24)/t13-/m0/s1.
What are the key properties of N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 387.46 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[1-(2-fluoroethyl)-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10293582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).