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

C21H23N7O3S2 — CID 138631879

IUPAC3-[5-[2-[2-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESCC1(C)CN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S(=O)(=O)N1
InChIInChI=1S/C21H23N7O3S2/c1-21(2)13-27(33(30,31)26-21)9-8-23-19-22-7-6-16(24-19)18-17(14-4-3-5-15(29)12-14)25-20-28(18)10-11-32-20/h3-7,10-12,26,29H,8-9,13H2,1-2H3,(H,22,23,24)
InChIKeyVYMHXRQVMRBRMZ-UHFFFAOYSA-N
MW485.60 g/mol
LogP2.57
Rot. Bonds6

About 3-[5-[2-[2-(4,4-dimethyl-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-(4,4-dimethyl-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 138631879) has the molecular formula C21H23N7O3S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 3-[5-[2-[2-(4,4-dimethyl-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-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
PubChem CID138631879
Molecular FormulaC21H23N7O3S2
Molecular Weight485.60 g/mol
Exact Mass485.13
IUPAC Name3-[5-[2-[2-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESCC1(C)CN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S(=O)(=O)N1
InChIInChI=1S/C21H23N7O3S2/c1-21(2)13-27(33(30,31)26-21)9-8-23-19-22-7-6-16(24-19)18-17(14-4-3-5-15(29)12-14)25-20-28(18)10-11-32-20/h3-7,10-12,26,29H,8-9,13H2,1-2H3,(H,22,23,24)
InChIKeyVYMHXRQVMRBRMZ-UHFFFAOYSA-N
XLogP2.57
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[5-[2-[2-(4,4-dimethyl-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-(4,4-dimethyl-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-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 138631879) is 3-[5-[2-[2-(4,4-dimethyl-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-(4,4-dimethyl-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-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is CC1(C)CN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S(=O)(=O)N1.
What is the InChIKey of 3-[5-[2-[2-(4,4-dimethyl-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 VYMHXRQVMRBRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S2/c1-21(2)13-27(33(30,31)26-21)9-8-23-19-22-7-6-16(24-19)18-17(14-4-3-5-15(29)12-14)25-20-28(18)10-11-32-20/h3-7,10-12,26,29H,8-9,13H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[5-[2-[2-(4,4-dimethyl-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-(4,4-dimethyl-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 485.60 g/mol, XLogP of 2.57, 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-(4,4-dimethyl-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 138631879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).