(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one

C18H18ClN3O5S — CID 102258795

IUPAC(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESCc1cc(Cl)cc2c1N(C)C(=O)[C@]21OC(=S)N[C@H]1C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C18H18ClN3O5S/c1-8-5-9(19)6-10-11(8)21(4)14(24)18(10)12(20-15(28)27-18)13(23)22-16(25)26-7-17(22,2)3/h5-6,12H,7H2,1-4H3,(H,20,28)/t12-,18-/m0/s1
InChIKeyDCILMAOLVQUHRE-SGTLLEGYSA-N
MW423.88 g/mol
LogP1.85
Rot. Bonds1

About (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-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',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one (PubChem CID 102258795) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-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',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
PubChem CID102258795
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name(4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESCc1cc(Cl)cc2c1N(C)C(=O)[C@]21OC(=S)N[C@H]1C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C18H18ClN3O5S/c1-8-5-9(19)6-10-11(8)21(4)14(24)18(10)12(20-15(28)27-18)13(23)22-16(25)26-7-17(22,2)3/h5-6,12H,7H2,1-4H3,(H,20,28)/t12-,18-/m0/s1
InChIKeyDCILMAOLVQUHRE-SGTLLEGYSA-N
XLogP1.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 51.85
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',7'-dimethyl-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',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one (CID 102258795) is (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-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',7'-dimethyl-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',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one is Cc1cc(Cl)cc2c1N(C)C(=O)[C@]21OC(=S)N[C@H]1C(=O)N1C(=O)OCC1(C)C.
What is the InChIKey of (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The InChIKey is DCILMAOLVQUHRE-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-8-5-9(19)6-10-11(8)21(4)14(24)18(10)12(20-15(28)27-18)13(23)22-16(25)26-7-17(22,2)3/h5-6,12H,7H2,1-4H3,(H,20,28)/t12-,18-/m0/s1.
What are the key properties of (4R,5S)-5'-chloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1',7'-dimethyl-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',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one has a molecular weight of 423.88 g/mol, XLogP of 1.85, 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',7'-dimethyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one is sourced from PubChem (CID 102258795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).