O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

C23H24FN5O4S — CID 162257180

IUPACO-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
SMILESCOC(=S)CC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H24FN5O4S/c1-32-20(34)7-5-16-14-27(23(31)33-16)15-4-6-19(18(24)13-15)26-9-11-28-21-17(3-2-8-25-21)22(30)29(28)12-10-26/h2-4,6,8,13,16H,5,7,9-12,14H2,1H3/t16-/m0/s1
InChIKeyZYTCLEDCOPRPIB-INIZCTEOSA-N
MW485.54 g/mol
LogP2.94
Rot. Bonds5

About O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (PubChem CID 162257180) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

Molecular Properties

Compound NameO-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
PubChem CID162257180
Molecular FormulaC23H24FN5O4S
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC NameO-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
SMILESCOC(=S)CC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H24FN5O4S/c1-32-20(34)7-5-16-14-27(23(31)33-16)15-4-6-19(18(24)13-15)26-9-11-28-21-17(3-2-8-25-21)22(30)29(28)12-10-26/h2-4,6,8,13,16H,5,7,9-12,14H2,1H3/t16-/m0/s1
InChIKeyZYTCLEDCOPRPIB-INIZCTEOSA-N
XLogP2.94
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate with MolForge

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Related Compounds

O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 146926195
methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate
CID 25253623
O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate
CID 58361802
methyl 2-[5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepan-2-yl]acetate
CID 157386542
methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459522
methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 157229886
methyl 3-[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 149052775
(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 148672305
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The IUPAC name of O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (CID 162257180) is O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.
What is the SMILES notation for O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The canonical SMILES for O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is COC(=S)CC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The InChIKey is ZYTCLEDCOPRPIB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c1-32-20(34)7-5-16-14-27(23(31)33-16)15-4-6-19(18(24)13-15)26-9-11-28-21-17(3-2-8-25-21)22(30)29(28)12-10-26/h2-4,6,8,13,16H,5,7,9-12,14H2,1H3/t16-/m0/s1.
What are the key properties of O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate has a molecular weight of 485.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is sourced from PubChem (CID 162257180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).