(4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one

C19H19N3O5S — CID 102258798

IUPAC(4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESC=CCN1C(=O)[C@]2(OC(=S)N[C@H]2C(=O)N2C(=O)OCC2(C)C)c2ccccc21
InChIInChI=1S/C19H19N3O5S/c1-4-9-21-12-8-6-5-7-11(12)19(15(21)24)13(20-16(28)27-19)14(23)22-17(25)26-10-18(22,2)3/h4-8,13H,1,9-10H2,2-3H3,(H,20,28)/t13-,19-/m0/s1
InChIKeyUGIJBCFPGRSMJP-DJJJIMSYSA-N
MW401.44 g/mol
LogP1.45
Rot. Bonds3

About (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one

(4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one (PubChem CID 102258798) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
PubChem CID102258798
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESC=CCN1C(=O)[C@]2(OC(=S)N[C@H]2C(=O)N2C(=O)OCC2(C)C)c2ccccc21
InChIInChI=1S/C19H19N3O5S/c1-4-9-21-12-8-6-5-7-11(12)19(15(21)24)13(20-16(28)27-19)14(23)22-17(25)26-10-18(22,2)3/h4-8,13H,1,9-10H2,2-3H3,(H,20,28)/t13-,19-/m0/s1
InChIKeyUGIJBCFPGRSMJP-DJJJIMSYSA-N
XLogP1.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The IUPAC name of (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one (CID 102258798) is (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one.
What is the SMILES notation for (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The canonical SMILES for (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one is C=CCN1C(=O)[C@]2(OC(=S)N[C@H]2C(=O)N2C(=O)OCC2(C)C)c2ccccc21.
What is the InChIKey of (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The InChIKey is UGIJBCFPGRSMJP-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-4-9-21-12-8-6-5-7-11(12)19(15(21)24)13(20-16(28)27-19)14(23)22-17(25)26-10-18(22,2)3/h4-8,13H,1,9-10H2,2-3H3,(H,20,28)/t13-,19-/m0/s1.
What are the key properties of (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
(4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one has a molecular weight of 401.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-prop-2-enyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one is sourced from PubChem (CID 102258798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).