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

C21H22FN5O3S — CID 175394551

IUPACN-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(C=NNC(N)=S)cc3)c(F)c2C)C(=O)O1
InChIInChI=1S/C21H22FN5O3S/c1-12-18(27-11-16(30-21(27)29)10-24-13(2)28)8-7-17(19(12)22)15-5-3-14(4-6-15)9-25-26-20(23)31/h3-9,16H,10-11H2,1-2H3,(H,24,28)(H3,23,26,31)
InChIKeyXHRQOSCFBOUSLH-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.43
Rot. Bonds6

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

N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 175394551) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID175394551
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC NameN-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(C=NNC(N)=S)cc3)c(F)c2C)C(=O)O1
InChIInChI=1S/C21H22FN5O3S/c1-12-18(27-11-16(30-21(27)29)10-24-13(2)28)8-7-17(19(12)22)15-5-3-14(4-6-15)9-25-26-20(23)31/h3-9,16H,10-11H2,1-2H3,(H,24,28)(H3,23,26,31)
InChIKeyXHRQOSCFBOUSLH-UHFFFAOYSA-N
XLogP2.43
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.43
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-[4-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 175394491
N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 175394534
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
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
N-[[3-[4-(4-formylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987724
[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate
CID 91462402
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
3-[4-[6-[[[(Z)-3-amino-2-hydrazinylprop-2-enyl]amino]methyl]-3-pyridinyl]-3-fluoro-2-methylphenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143367789
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 175394551) is N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(-c3ccc(C=NNC(N)=S)cc3)c(F)c2C)C(=O)O1.
What is the InChIKey of N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is XHRQOSCFBOUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-12-18(27-11-16(30-21(27)29)10-24-13(2)28)8-7-17(19(12)22)15-5-3-14(4-6-15)9-25-26-20(23)31/h3-9,16H,10-11H2,1-2H3,(H,24,28)(H3,23,26,31).
What are the key properties of N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 443.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 175394551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).