1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

C21H20N6O3S — CID 71765603

IUPAC1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)CO)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H20N6O3S/c1-2-22-20(30)27-21-26-16-8-12(13-9-24-19(25-10-13)17(29)11-28)7-14(18(16)31-21)15-5-3-4-6-23-15/h3-10,17,28-29H,2,11H2,1H3,(H2,22,26,27,30)
InChIKeyQSXYKSGQLYNUAX-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.98
Rot. Bonds6

About 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 71765603) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID71765603
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)CO)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H20N6O3S/c1-2-22-20(30)27-21-26-16-8-12(13-9-24-19(25-10-13)17(29)11-28)7-14(18(16)31-21)15-5-3-4-6-23-15/h3-10,17,28-29H,2,11H2,1H3,(H2,22,26,27,30)
InChIKeyQSXYKSGQLYNUAX-UHFFFAOYSA-N
XLogP2.98
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (CID 71765603) is 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CO)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is QSXYKSGQLYNUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-2-22-20(30)27-21-26-16-8-12(13-9-24-19(25-10-13)17(29)11-28)7-14(18(16)31-21)15-5-3-4-6-23-15/h3-10,17,28-29H,2,11H2,1H3,(H2,22,26,27,30).
What are the key properties of 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 436.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1,2-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71765603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).