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

C18H16N2O2S — CID 102097042

IUPAC(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
SMILESCc1ccc([C@@H]2OC(=S)N[C@]23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C18H16N2O2S/c1-11-7-9-12(10-8-11)15-18(19-17(23)22-15)13-5-3-4-6-14(13)20(2)16(18)21/h3-10,15H,1-2H3,(H,19,23)/t15-,18-/m0/s1
InChIKeyPOWCZBMQBFRSQB-YJBOKZPZSA-N
MW324.41 g/mol
LogP2.81
Rot. Bonds1

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

(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one (PubChem CID 102097042) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one.

Molecular Properties

Compound Name(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
PubChem CID102097042
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
SMILESCc1ccc([C@@H]2OC(=S)N[C@]23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C18H16N2O2S/c1-11-7-9-12(10-8-11)15-18(19-17(23)22-15)13-5-3-4-6-14(13)20(2)16(18)21/h3-10,15H,1-2H3,(H,19,23)/t15-,18-/m0/s1
InChIKeyPOWCZBMQBFRSQB-YJBOKZPZSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.81
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)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097039
(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
(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,2R)-2-(4-fluorophenyl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 71606779
methyl 1',6-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101962
CID 102228684
CID 102228684
CID 71652306
CID 71652306
1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one
CID 132820776
(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 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The IUPAC name of (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one (CID 102097042) is (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one.
What is the SMILES notation for (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The canonical SMILES for (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one is Cc1ccc([C@@H]2OC(=S)N[C@]23C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
The InChIKey is POWCZBMQBFRSQB-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11-7-9-12(10-8-11)15-18(19-17(23)22-15)13-5-3-4-6-14(13)20(2)16(18)21/h3-10,15H,1-2H3,(H,19,23)/t15-,18-/m0/s1.
What are the key properties of (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one?
(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one has a molecular weight of 324.41 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one is sourced from PubChem (CID 102097042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).