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

C21H21N5O2S2 — CID 71765644

IUPAC1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)s3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H21N5O2S2/c1-4-22-19(27)26-20-25-15-10-12(16-11-24-18(29-16)21(2,3)28)9-13(17(15)30-20)14-7-5-6-8-23-14/h5-11,28H,4H2,1-3H3,(H2,22,25,26,27)
InChIKeyOUPPYMLWVYZWJJ-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.85
Rot. Bonds5

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

1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765644) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71765644
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)s3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H21N5O2S2/c1-4-22-19(27)26-20-25-15-10-12(16-11-24-18(29-16)21(2,3)28)9-13(17(15)30-20)14-7-5-6-8-23-14/h5-11,28H,4H2,1-3H3,(H2,22,25,26,27)
InChIKeyOUPPYMLWVYZWJJ-UHFFFAOYSA-N
XLogP4.85
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.85
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-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765644) is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)s3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is OUPPYMLWVYZWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-4-22-19(27)26-20-25-15-10-12(16-11-24-18(29-16)21(2,3)28)9-13(17(15)30-20)14-7-5-6-8-23-14/h5-11,28H,4H2,1-3H3,(H2,22,25,26,27).
What are the key properties of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 439.57 g/mol, XLogP of 4.85, 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-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).