(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one

C16H18FN3O2S2 — CID 59960314

IUPAC(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN=C=S)CN1c1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C16H18FN3O2S2/c17-14-8-12(20-10-13(9-18-11-23)22-16(20)21)2-3-15(14)19-4-1-6-24-7-5-19/h2-3,8,13H,1,4-7,9-10H2/t13-/m0/s1
InChIKeyYJJGEGLXDDNXBH-ZDUSSCGKSA-N
MW367.47 g/mol
LogP3.20
Rot. Bonds4

About (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one (PubChem CID 59960314) has the molecular formula C16H18FN3O2S2 and a molecular weight of 367.47 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
PubChem CID59960314
Molecular FormulaC16H18FN3O2S2
Molecular Weight367.47 g/mol
Exact Mass367.08
IUPAC Name(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN=C=S)CN1c1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C16H18FN3O2S2/c17-14-8-12(20-10-13(9-18-11-23)22-16(20)21)2-3-15(14)19-4-1-6-24-7-5-19/h2-3,8,13H,1,4-7,9-10H2/t13-/m0/s1
InChIKeyYJJGEGLXDDNXBH-ZDUSSCGKSA-N
XLogP3.20
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 10617839
3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 22943614
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 126484479
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496109
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 11545161
(5S)-3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-[3-(furan-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 146924180
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one (CID 59960314) is (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CN=C=S)CN1c1ccc(N2CCCSCC2)c(F)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The InChIKey is YJJGEGLXDDNXBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN3O2S2/c17-14-8-12(20-10-13(9-18-11-23)22-16(20)21)2-3-15(14)19-4-1-6-24-7-5-19/h2-3,8,13H,1,4-7,9-10H2/t13-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one has a molecular weight of 367.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59960314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).