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

C14H16N2O2S — CID 102443852

IUPAC(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
SMILESCC(C)[C@@H]1OC(=S)N[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C14H16N2O2S/c1-8(2)11-14(15-13(19)18-11)9-6-4-5-7-10(9)16(3)12(14)17/h4-8,11H,1-3H3,(H,15,19)/t11-,14+/m0/s1
InChIKeyMLZVACICNMFPLE-SMDDNHRTSA-N
MW276.36 g/mol
LogP1.79
Rot. Bonds1

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

(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one (PubChem CID 102443852) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one.

Molecular Properties

Compound Name(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
PubChem CID102443852
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
SMILESCC(C)[C@@H]1OC(=S)N[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C14H16N2O2S/c1-8(2)11-14(15-13(19)18-11)9-6-4-5-7-10(9)16(3)12(14)17/h4-8,11H,1-3H3,(H,15,19)/t11-,14+/m0/s1
InChIKeyMLZVACICNMFPLE-SMDDNHRTSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.79
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
(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097039
(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
(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
5-phenyl-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102583375
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
(4R,6S)-1'-methyl-6-(trimethylsilylmethyl)spiro[1,3-oxazinane-4,3'-indole]-2,2'-dione
CID 102430781
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588
2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one
CID 132607916

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The IUPAC name of (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one (CID 102443852) is (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one.
What is the SMILES notation for (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The canonical SMILES for (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one is CC(C)[C@@H]1OC(=S)N[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The InChIKey is MLZVACICNMFPLE-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8(2)11-14(15-13(19)18-11)9-6-4-5-7-10(9)16(3)12(14)17/h4-8,11H,1-3H3,(H,15,19)/t11-,14+/m0/s1.
What are the key properties of (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one has a molecular weight of 276.36 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one is sourced from PubChem (CID 102443852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).