(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one

C17H13FN2O2S — CID 102097039

IUPAC(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(NC(=S)O[C@H]2c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C17H13FN2O2S/c1-20-13-8-3-2-7-12(13)17(15(20)21)14(22-16(23)19-17)10-5-4-6-11(18)9-10/h2-9,14H,1H3,(H,19,23)/t14-,17-/m0/s1
InChIKeyDZQYCCRNAGQKHC-YOEHRIQHSA-N
MW328.37 g/mol
LogP2.64
Rot. Bonds1

About (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one

(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one (PubChem CID 102097039) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one.

Molecular Properties

Compound Name(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
PubChem CID102097039
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(NC(=S)O[C@H]2c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C17H13FN2O2S/c1-20-13-8-3-2-7-12(13)17(15(20)21)14(22-16(23)19-17)10-5-4-6-11(18)9-10/h2-9,14H,1H3,(H,19,23)/t14-,17-/m0/s1
InChIKeyDZQYCCRNAGQKHC-YOEHRIQHSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097042
(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102443852
5-phenyl-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102583375
(1R,2R)-2-(4-fluorophenyl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 71606779
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497492
(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 138967215
3-amino-4-(3-fluorophenyl)-1-methylazetidin-2-one
CID 102551147
CID 71652306
CID 71652306
methyl 1',6-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101962
(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369357
methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967195

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The IUPAC name of (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one (CID 102097039) is (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one.
What is the SMILES notation for (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The canonical SMILES for (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one is CN1C(=O)[C@]2(NC(=S)O[C@H]2c2cccc(F)c2)c2ccccc21.
What is the InChIKey of (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The InChIKey is DZQYCCRNAGQKHC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c1-20-13-8-3-2-7-12(13)17(15(20)21)14(22-16(23)19-17)10-5-4-6-11(18)9-10/h2-9,14H,1H3,(H,19,23)/t14-,17-/m0/s1.
What are the key properties of (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one has a molecular weight of 328.37 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one is sourced from PubChem (CID 102097039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).