4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide

C16H16FN5O3S — CID 3006436

IUPAC4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ncc[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H16FN5O3S/c1-9(26)20-7-11-8-22(16(24)25-11)10-2-3-12(13(17)6-10)14(23)21-15-18-4-5-19-15/h2-6,11H,7-8H2,1H3,(H,20,26)(H2,18,19,21,23)/t11-/m0/s1
InChIKeyCRTRBYDDNHTQNH-NSHDSACASA-N
MW377.40 g/mol
LogP2.06
Rot. Bonds5

About 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide

4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide (PubChem CID 3006436) has the molecular formula C16H16FN5O3S and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide
PubChem CID3006436
Molecular FormulaC16H16FN5O3S
Molecular Weight377.40 g/mol
Exact Mass377.10
IUPAC Name4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ncc[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H16FN5O3S/c1-9(26)20-7-11-8-22(16(24)25-11)10-2-3-12(13(17)6-10)14(23)21-15-18-4-5-19-15/h2-6,11H,7-8H2,1H3,(H,20,26)(H2,18,19,21,23)/t11-/m0/s1
InChIKeyCRTRBYDDNHTQNH-NSHDSACASA-N
XLogP2.06
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59905867
N-[[(5S)-3-[3-fluoro-4-[(E)-3-(1H-imidazol-2-yl)prop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 16655298
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[[(5S)-3-[3-fluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58781031
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
actinium;[(5S)-3-[3-fluoro-4-(1H-1,2,4-triazol-5-ylcarbamoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 59043670
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 101338166

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide?
The IUPAC name of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide (CID 3006436) is 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide.
What is the SMILES notation for 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide?
The canonical SMILES for 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide is CC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ncc[nH]3)c(F)c2)C(=O)O1.
What is the InChIKey of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide?
The InChIKey is CRTRBYDDNHTQNH-NSHDSACASA-N. The full InChI is InChI=1S/C16H16FN5O3S/c1-9(26)20-7-11-8-22(16(24)25-11)10-2-3-12(13(17)6-10)14(23)21-15-18-4-5-19-15/h2-6,11H,7-8H2,1H3,(H,20,26)(H2,18,19,21,23)/t11-/m0/s1.
What are the key properties of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide?
4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide has a molecular weight of 377.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 3006436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).