3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

C20H21N7O3S2 — CID 138631875

IUPAC3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C20H21N7O3S2/c1-25-9-10-26(32(25,29)30)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-31-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)
InChIKeyWBOYUDKCKRWVNR-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.13
Rot. Bonds6

About 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (PubChem CID 138631875) has the molecular formula C20H21N7O3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

Molecular Properties

Compound Name3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
PubChem CID138631875
Molecular FormulaC20H21N7O3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC Name3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C20H21N7O3S2/c1-25-9-10-26(32(25,29)30)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-31-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)
InChIKeyWBOYUDKCKRWVNR-UHFFFAOYSA-N
XLogP2.13
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
The IUPAC name of 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 138631875) is 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.
What is the SMILES notation for 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
The canonical SMILES for 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O.
What is the InChIKey of 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
The InChIKey is WBOYUDKCKRWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c1-25-9-10-26(32(25,29)30)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-31-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23).
What are the key properties of 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol has a molecular weight of 471.57 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is sourced from PubChem (CID 138631875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).