5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C32H32N10O8S2 — CID 69187924

IUPAC5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNc1nc(N)nc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)n1.O=C1CN(c2ccc(CCc3cnc4ccccc4c3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H17N3O4S.C13H15N7O4S/c23-18-10-13(7-8-17(18)22-12-19(24)21-27(22,25)26)5-6-14-9-15-3-1-2-4-16(15)20-11-14;14-12-16-10(17-13(15)18-12)4-2-7-1-3-8(9(21)5-7)20-6-11(22)19-25(20,23)24/h1-4,7-11,23H,5-6,12H2,(H,21,24);1,3,5,21H,2,4,6H2,(H,19,22)(H4,14,15,16,17,18)
InChIKeyIKDJDDBWGRYIRS-UHFFFAOYSA-N
MW748.80 g/mol
LogP0.61
Rot. Bonds8

About 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 69187924) has the molecular formula C32H32N10O8S2 and a molecular weight of 748.80 g/mol. Its IUPAC name is 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID69187924
Molecular FormulaC32H32N10O8S2
Molecular Weight748.80 g/mol
Exact Mass748.18
IUPAC Name5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNc1nc(N)nc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)n1.O=C1CN(c2ccc(CCc3cnc4ccccc4c3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H17N3O4S.C13H15N7O4S/c23-18-10-13(7-8-17(18)22-12-19(24)21-27(22,25)26)5-6-14-9-15-3-1-2-4-16(15)20-11-14;14-12-16-10(17-13(15)18-12)4-2-7-1-3-8(9(21)5-7)20-6-11(22)19-25(20,23)24/h1-4,7-11,23H,5-6,12H2,(H,21,24);1,3,5,21H,2,4,6H2,(H,19,22)(H4,14,15,16,17,18)
InChIKeyIKDJDDBWGRYIRS-UHFFFAOYSA-N
XLogP0.61
TPSA277.02 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.80
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 69187924) is 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Nc1nc(N)nc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)n1.O=C1CN(c2ccc(CCc3cnc4ccccc4c3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is IKDJDDBWGRYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S.C13H15N7O4S/c23-18-10-13(7-8-17(18)22-12-19(24)21-27(22,25)26)5-6-14-9-15-3-1-2-4-16(15)20-11-14;14-12-16-10(17-13(15)18-12)4-2-7-1-3-8(9(21)5-7)20-6-11(22)19-25(20,23)24/h1-4,7-11,23H,5-6,12H2,(H,21,24);1,3,5,21H,2,4,6H2,(H,19,22)(H4,14,15,16,17,18).
What are the key properties of 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 748.80 g/mol, XLogP of 0.61, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 69187924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).