O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

C18H22F2N4O6S — CID 160913141

IUPACO-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
SMILESCOC(=S)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H22F2N4O6S/c1-28-15(31)3-2-12-10-23(18(26)30-12)11-8-13(19)16(14(20)9-11)22-4-5-24(17(25)21-27)29-7-6-22/h8-9,12,27H,2-7,10H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeySRBCLBTYTSGNRZ-LBPRGKRZSA-N
MW460.46 g/mol
LogP2.20
Rot. Bonds5

About O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (PubChem CID 160913141) has the molecular formula C18H22F2N4O6S and a molecular weight of 460.46 g/mol. Its IUPAC name is O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

Molecular Properties

Compound NameO-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
PubChem CID160913141
Molecular FormulaC18H22F2N4O6S
Molecular Weight460.46 g/mol
Exact Mass460.12
IUPAC NameO-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
SMILESCOC(=S)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H22F2N4O6S/c1-28-15(31)3-2-12-10-23(18(26)30-12)11-8-13(19)16(14(20)9-11)22-4-5-24(17(25)21-27)29-7-6-22/h8-9,12,27H,2-7,10H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeySRBCLBTYTSGNRZ-LBPRGKRZSA-N
XLogP2.20
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

methane;O-methyl 3-[(5S)-3-[4-[2-[5-[2,6-difluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carbonyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 159765123
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CID 161202931
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CID 148969065
O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 161126532
methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158499557
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 147642901
N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
CID 146998971
5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 158418053
(5S)-3-[3,5-difluoro-4-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147414445
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
CID 59531433

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The IUPAC name of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (CID 160913141) is O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.
What is the SMILES notation for O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The canonical SMILES for O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NO)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The InChIKey is SRBCLBTYTSGNRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F2N4O6S/c1-28-15(31)3-2-12-10-23(18(26)30-12)11-8-13(19)16(14(20)9-11)22-4-5-24(17(25)21-27)29-7-6-22/h8-9,12,27H,2-7,10H2,1H3,(H,21,25)/t12-/m0/s1.
What are the key properties of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate has a molecular weight of 460.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is sourced from PubChem (CID 160913141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).