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

C17H15Cl2N3O5S — CID 102258790

IUPAC(4R,5S)-4',7'-dichloro-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)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H15Cl2N3O5S/c1-16(2)6-26-15(25)22(16)12(23)11-17(27-14(28)20-11)9-7(18)4-5-8(19)10(9)21(3)13(17)24/h4-5,11H,6H2,1-3H3,(H,20,28)/t11-,17-/m0/s1
InChIKeyOHOSYHZVMYKZRX-GTNSWQLSSA-N
MW444.30 g/mol
LogP2.20
Rot. Bonds1

About (4R,5S)-4',7'-dichloro-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)-4',7'-dichloro-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 102258790) has the molecular formula C17H15Cl2N3O5S and a molecular weight of 444.30 g/mol. Its IUPAC name is (4R,5S)-4',7'-dichloro-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)-4',7'-dichloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one
PubChem CID102258790
Molecular FormulaC17H15Cl2N3O5S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name(4R,5S)-4',7'-dichloro-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)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H15Cl2N3O5S/c1-16(2)6-26-15(25)22(16)12(23)11-17(27-14(28)20-11)9-7(18)4-5-8(19)10(9)21(3)13(17)24/h4-5,11H,6H2,1-3H3,(H,20,28)/t11-,17-/m0/s1
InChIKeyOHOSYHZVMYKZRX-GTNSWQLSSA-N
XLogP2.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 52.20
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)-4',7'-dichloro-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)-4',7'-dichloro-4-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-5,3'-indole]-2'-one (CID 102258790) is (4R,5S)-4',7'-dichloro-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)-4',7'-dichloro-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)-4',7'-dichloro-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)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of (4R,5S)-4',7'-dichloro-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 OHOSYHZVMYKZRX-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S/c1-16(2)6-26-15(25)22(16)12(23)11-17(27-14(28)20-11)9-7(18)4-5-8(19)10(9)21(3)13(17)24/h4-5,11H,6H2,1-3H3,(H,20,28)/t11-,17-/m0/s1.
What are the key properties of (4R,5S)-4',7'-dichloro-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)-4',7'-dichloro-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 444.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4',7'-dichloro-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 102258790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).