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

C19H19N7O3S2 — CID 138631831

IUPAC3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESO=S1(=O)NCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1
InChIInChI=1S/C19H19N7O3S2/c27-14-3-1-2-13(12-14)16-17(26-10-11-30-19(26)24-16)15-4-5-20-18(23-15)21-6-8-25-9-7-22-31(25,28)29/h1-5,10-12,22,27H,6-9H2,(H,20,21,23)
InChIKeyHYRGFBOPKUXCDZ-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.79
Rot. Bonds6

About 3-[5-[2-[2-(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-(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 138631831) has the molecular formula C19H19N7O3S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[5-[2-[2-(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-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
PubChem CID138631831
Molecular FormulaC19H19N7O3S2
Molecular Weight457.54 g/mol
Exact Mass457.10
IUPAC Name3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESO=S1(=O)NCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1
InChIInChI=1S/C19H19N7O3S2/c27-14-3-1-2-13(12-14)16-17(26-10-11-30-19(26)24-16)15-4-5-20-18(23-15)21-6-8-25-9-7-22-31(25,28)29/h1-5,10-12,22,27H,6-9H2,(H,20,21,23)
InChIKeyHYRGFBOPKUXCDZ-UHFFFAOYSA-N
XLogP1.79
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(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-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 138631831) is 3-[5-[2-[2-(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-(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-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is O=S1(=O)NCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1.
What is the InChIKey of 3-[5-[2-[2-(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 HYRGFBOPKUXCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S2/c27-14-3-1-2-13(12-14)16-17(26-10-11-30-19(26)24-16)15-4-5-20-18(23-15)21-6-8-25-9-7-22-31(25,28)29/h1-5,10-12,22,27H,6-9H2,(H,20,21,23).
What are the key properties of 3-[5-[2-[2-(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-(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 457.54 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(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 138631831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).