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

C21H22ClN7O3S2 — CID 146538756

IUPAC2-chloro-5-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4ccc(Cl)c(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C21H22ClN7O3S2/c1-2-27-9-10-28(34(27,31)32)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-33-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyHILXCKRCMVJZBM-UHFFFAOYSA-N
MW520.04 g/mol
LogP3.17
Rot. Bonds7

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

2-chloro-5-[5-[2-[2-(5-ethyl-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 146538756) has the molecular formula C21H22ClN7O3S2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-chloro-5-[5-[2-[2-(5-ethyl-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 Name2-chloro-5-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
PubChem CID146538756
Molecular FormulaC21H22ClN7O3S2
Molecular Weight520.04 g/mol
Exact Mass519.09
IUPAC Name2-chloro-5-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4ccc(Cl)c(O)c4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C21H22ClN7O3S2/c1-2-27-9-10-28(34(27,31)32)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-33-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyHILXCKRCMVJZBM-UHFFFAOYSA-N
XLogP3.17
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-chloro-5-[5-[2-[2-(5-ethyl-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 2-chloro-5-[5-[2-[2-(5-ethyl-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 2-chloro-5-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 146538756) is 2-chloro-5-[5-[2-[2-(5-ethyl-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 2-chloro-5-[5-[2-[2-(5-ethyl-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 2-chloro-5-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is CCN1CCN(CCNc2nccc(-c3c(-c4ccc(Cl)c(O)c4)nc4sccn34)n2)S1(=O)=O.
What is the InChIKey of 2-chloro-5-[5-[2-[2-(5-ethyl-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 HILXCKRCMVJZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3S2/c1-2-27-9-10-28(34(27,31)32)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-33-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25).
What are the key properties of 2-chloro-5-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
2-chloro-5-[5-[2-[2-(5-ethyl-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 520.04 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[2-[2-(5-ethyl-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 146538756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).