(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one

C17H19N5O4S — CID 71592574

IUPAC(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
SMILESCC1S[C@H](c2ccc3c(c2)OCO3)N(c2nc(N3CCOCC3)n[nH]2)C1=O
InChIInChI=1S/C17H19N5O4S/c1-10-14(23)22(17-18-16(19-20-17)21-4-6-24-7-5-21)15(27-10)11-2-3-12-13(8-11)26-9-25-12/h2-3,8,10,15H,4-7,9H2,1H3,(H,18,19,20)/t10?,15-/m1/s1
InChIKeyOEDCFXIDPFZZST-GENIYJEYSA-N
MW389.44 g/mol
LogP1.54
Rot. Bonds3

About (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one

(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one (PubChem CID 71592574) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
PubChem CID71592574
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
SMILESCC1S[C@H](c2ccc3c(c2)OCO3)N(c2nc(N3CCOCC3)n[nH]2)C1=O
InChIInChI=1S/C17H19N5O4S/c1-10-14(23)22(17-18-16(19-20-17)21-4-6-24-7-5-21)15(27-10)11-2-3-12-13(8-11)26-9-25-12/h2-3,8,10,15H,4-7,9H2,1H3,(H,18,19,20)/t10?,15-/m1/s1
InChIKeyOEDCFXIDPFZZST-GENIYJEYSA-N
XLogP1.54
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one (CID 71592574) is (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one is CC1S[C@H](c2ccc3c(c2)OCO3)N(c2nc(N3CCOCC3)n[nH]2)C1=O.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
The InChIKey is OEDCFXIDPFZZST-GENIYJEYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-10-14(23)22(17-18-16(19-20-17)21-4-6-24-7-5-21)15(27-10)11-2-3-12-13(8-11)26-9-25-12/h2-3,8,10,15H,4-7,9H2,1H3,(H,18,19,20)/t10?,15-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one has a molecular weight of 389.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 71592574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).