2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C17H19ClN2O6S — CID 21007133

IUPAC2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H19ClN2O6S/c18-14-11-12(20-15(21)3-10-27(20,23)24)1-2-13(14)16(22)19-6-4-17(5-7-19)25-8-9-26-17/h1-2,11H,3-10H2
InChIKeyLCLFTNQAPFMMID-UHFFFAOYSA-N
MW414.87 g/mol
LogP1.39
Rot. Bonds2

About 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 21007133) has the molecular formula C17H19ClN2O6S and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID21007133
Molecular FormulaC17H19ClN2O6S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC Name2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H19ClN2O6S/c18-14-11-12(20-15(21)3-10-27(20,23)24)1-2-13(14)16(22)19-6-4-17(5-7-19)25-8-9-26-17/h1-2,11H,3-10H2
InChIKeyLCLFTNQAPFMMID-UHFFFAOYSA-N
XLogP1.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 21007133) is 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is LCLFTNQAPFMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S/c18-14-11-12(20-15(21)3-10-27(20,23)24)1-2-13(14)16(22)19-6-4-17(5-7-19)25-8-9-26-17/h1-2,11H,3-10H2.
What are the key properties of 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 414.87 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 21007133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).