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

C26H25N7O3S2 — CID 138631891

IUPAC3-[5-[2-[2-(5-benzyl-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)N(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)CCN1Cc1ccccc1
InChIInChI=1S/C26H25N7O3S2/c34-21-8-4-7-20(17-21)23-24(33-15-16-37-26(33)30-23)22-9-10-27-25(29-22)28-11-12-31-13-14-32(38(31,35)36)18-19-5-2-1-3-6-19/h1-10,15-17,34H,11-14,18H2,(H,27,28,29)
InChIKeyVXPIXJUZFBUGAQ-UHFFFAOYSA-N
MW547.67 g/mol
LogP3.70
Rot. Bonds8

About 3-[5-[2-[2-(5-benzyl-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-benzyl-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 138631891) has the molecular formula C26H25N7O3S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 3-[5-[2-[2-(5-benzyl-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-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
PubChem CID138631891
Molecular FormulaC26H25N7O3S2
Molecular Weight547.67 g/mol
Exact Mass547.15
IUPAC Name3-[5-[2-[2-(5-benzyl-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)N(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)CCN1Cc1ccccc1
InChIInChI=1S/C26H25N7O3S2/c34-21-8-4-7-20(17-21)23-24(33-15-16-37-26(33)30-23)22-9-10-27-25(29-22)28-11-12-31-13-14-32(38(31,35)36)18-19-5-2-1-3-6-19/h1-10,15-17,34H,11-14,18H2,(H,27,28,29)
InChIKeyVXPIXJUZFBUGAQ-UHFFFAOYSA-N
XLogP3.70
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(5-benzyl-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-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 138631891) is 3-[5-[2-[2-(5-benzyl-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-benzyl-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-benzyl-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)N(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)CCN1Cc1ccccc1.
What is the InChIKey of 3-[5-[2-[2-(5-benzyl-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 VXPIXJUZFBUGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S2/c34-21-8-4-7-20(17-21)23-24(33-15-16-37-26(33)30-23)22-9-10-27-25(29-22)28-11-12-31-13-14-32(38(31,35)36)18-19-5-2-1-3-6-19/h1-10,15-17,34H,11-14,18H2,(H,27,28,29).
What are the key properties of 3-[5-[2-[2-(5-benzyl-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-benzyl-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 547.67 g/mol, XLogP of 3.70, 8 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-benzyl-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 138631891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).