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

C17H16ClN3O5S — CID 102258786

IUPAC(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(OC(=S)N[C@H]2C(=O)N2C(=O)OCC2(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C17H16ClN3O5S/c1-16(2)7-25-15(24)21(16)12(22)11-17(26-14(27)19-11)9-6-8(18)4-5-10(9)20(3)13(17)23/h4-6,11H,7H2,1-3H3,(H,19,27)/t11-,17-/m0/s1
InChIKeyWBNBBXUKEWCBKF-GTNSWQLSSA-N
MW409.85 g/mol
LogP1.54
Rot. Bonds1

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

(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one (PubChem CID 102258786) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
PubChem CID102258786
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(OC(=S)N[C@H]2C(=O)N2C(=O)OCC2(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C17H16ClN3O5S/c1-16(2)7-25-15(24)21(16)12(22)11-17(26-14(27)19-11)9-6-8(18)4-5-10(9)20(3)13(17)23/h4-6,11H,7H2,1-3H3,(H,19,27)/t11-,17-/m0/s1
InChIKeyWBNBBXUKEWCBKF-GTNSWQLSSA-N
XLogP1.54
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The IUPAC name of (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one (CID 102258786) is (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one.
What is the SMILES notation for (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The canonical SMILES for (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one is CN1C(=O)[C@]2(OC(=S)N[C@H]2C(=O)N2C(=O)OCC2(C)C)c2cc(Cl)ccc21.
What is the InChIKey of (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The InChIKey is WBNBBXUKEWCBKF-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c1-16(2)7-25-15(24)21(16)12(22)11-17(26-14(27)19-11)9-6-8(18)4-5-10(9)20(3)13(17)23/h4-6,11H,7H2,1-3H3,(H,19,27)/t11-,17-/m0/s1.
What are the key properties of (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one has a molecular weight of 409.85 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one is sourced from PubChem (CID 102258786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).