ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate

C20H18N2O4S — CID 25125118

IUPACethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2sc(=O)n(C3Cc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C20H18N2O4S/c1-2-26-18(23)13-7-9-16(10-8-13)22-19(24)21(20(25)27-22)17-11-14-5-3-4-6-15(14)12-17/h3-10,17H,2,11-12H2,1H3
InChIKeyUEOJRSOGJZLMIY-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.58
Rot. Bonds4

About ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate

ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate (PubChem CID 25125118) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
PubChem CID25125118
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2sc(=O)n(C3Cc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C20H18N2O4S/c1-2-26-18(23)13-7-9-16(10-8-13)22-19(24)21(20(25)27-22)17-11-14-5-3-4-6-15(14)12-17/h3-10,17H,2,11-12H2,1H3
InChIKeyUEOJRSOGJZLMIY-UHFFFAOYSA-N
XLogP2.58
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate (CID 25125118) is ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate is CCOC(=O)c1ccc(-n2sc(=O)n(C3Cc4ccccc4C3)c2=O)cc1.
What is the InChIKey of ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
The InChIKey is UEOJRSOGJZLMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-2-26-18(23)13-7-9-16(10-8-13)22-19(24)21(20(25)27-22)17-11-14-5-3-4-6-15(14)12-17/h3-10,17H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate has a molecular weight of 382.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate is sourced from PubChem (CID 25125118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).