1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C21H20N6O2S — CID 71765416

IUPAC1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H20N6O2S/c1-3-22-20(29)27-21-26-17-9-13(14-10-24-19(12(2)28)25-11-14)8-15(18(17)30-21)16-6-4-5-7-23-16/h4-12,28H,3H2,1-2H3,(H2,22,26,27,29)
InChIKeyHFBFHSCEHRGIBX-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.01
Rot. Bonds5

About 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765416) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71765416
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H20N6O2S/c1-3-22-20(29)27-21-26-17-9-13(14-10-24-19(12(2)28)25-11-14)8-15(18(17)30-21)16-6-4-5-7-23-16/h4-12,28H,3H2,1-2H3,(H2,22,26,27,29)
InChIKeyHFBFHSCEHRGIBX-UHFFFAOYSA-N
XLogP4.01
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765416) is 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is HFBFHSCEHRGIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-3-22-20(29)27-21-26-17-9-13(14-10-24-19(12(2)28)25-11-14)8-15(18(17)30-21)16-6-4-5-7-23-16/h4-12,28H,3H2,1-2H3,(H2,22,26,27,29).
What are the key properties of 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 420.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).