N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H20FN5O3S — CID 175394534

IUPACN-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C=NNC(N)=S)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H20FN5O3S/c1-12(27)23-10-16-11-26(20(28)29-16)15-6-7-17(18(21)8-15)14-4-2-13(3-5-14)9-24-25-19(22)30/h2-9,16H,10-11H2,1H3,(H,23,27)(H3,22,25,30)/t16-/m0/s1
InChIKeyWCMAURGRKKEPMT-INIZCTEOSA-N
MW429.48 g/mol
LogP2.12
Rot. Bonds6

About N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 175394534) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID175394534
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC NameN-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C=NNC(N)=S)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H20FN5O3S/c1-12(27)23-10-16-11-26(20(28)29-16)15-6-7-17(18(21)8-15)14-4-2-13(3-5-14)9-24-25-19(22)30/h2-9,16H,10-11H2,1H3,(H,23,27)(H3,22,25,30)/t16-/m0/s1
InChIKeyWCMAURGRKKEPMT-INIZCTEOSA-N
XLogP2.12
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 175394551
N-[[3-[4-[4-[(carbamoylhydrazinylidene)methyl]-3-methylphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 175394497
N-[[(5S)-3-[4-[5-[(carbamoylhydrazinylidene)methyl]-2-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 167435308
N-[[(5S)-3-[4-[4-[(2-carbamothioylhydrazinyl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11212602
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-nitroethenyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24809592
N-[[3-[3-fluoro-4-[4-[(E)-2-nitroethenyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69099044
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 175394534) is N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C=NNC(N)=S)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is WCMAURGRKKEPMT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-12(27)23-10-16-11-26(20(28)29-16)15-6-7-17(18(21)8-15)14-4-2-13(3-5-14)9-24-25-19(22)30/h2-9,16H,10-11H2,1H3,(H,23,27)(H3,22,25,30)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 429.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 175394534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).