N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C15H18N2O2S2 — CID 10268088

IUPACN-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc3c(c2)CCSC3)C(=O)O1
InChIInChI=1S/C15H18N2O2S2/c1-10(20)16-7-14-8-17(15(18)19-14)13-3-2-12-9-21-5-4-11(12)6-13/h2-3,6,14H,4-5,7-9H2,1H3,(H,16,20)
InChIKeyOKXJMPVVVQWFOV-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.74
Rot. Bonds3

About N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10268088) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID10268088
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC NameN-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc3c(c2)CCSC3)C(=O)O1
InChIInChI=1S/C15H18N2O2S2/c1-10(20)16-7-14-8-17(15(18)19-14)13-3-2-12-9-21-5-4-11(12)6-13/h2-3,6,14H,4-5,7-9H2,1H3,(H,16,20)
InChIKeyOKXJMPVVVQWFOV-UHFFFAOYSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87892882
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740964
N-[[(5S)-3-[4-(3-methyl-4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58619710
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
N-[[(5S)-2-oxo-3-[4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 59960341
N-[[(5S)-3-[3-fluoro-4-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11189918
N-[[3-(3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10110385
N-[[(5S)-3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10448522
N-[[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740720

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 10268088) is N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NCC1CN(c2ccc3c(c2)CCSC3)C(=O)O1.
What is the InChIKey of N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is OKXJMPVVVQWFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-10(20)16-7-14-8-17(15(18)19-14)13-3-2-12-9-21-5-4-11(12)6-13/h2-3,6,14H,4-5,7-9H2,1H3,(H,16,20).
What are the key properties of N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 322.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-1H-isothiochromen-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10268088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).