1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea

C22H20N4O2S — CID 24864583

IUPAC1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(CO)cc3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C22H20N4O2S/c1-2-24-21(28)26-22-25-19-11-17(15-7-5-14(13-27)6-8-15)10-18(20(19)29-22)16-4-3-9-23-12-16/h3-12,27H,2,13H2,1H3,(H2,24,25,26,28)
InChIKeyHYOAZHFLYJHNKJ-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.66
Rot. Bonds5

About 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 24864583) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
PubChem CID24864583
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(CO)cc3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C22H20N4O2S/c1-2-24-21(28)26-22-25-19-11-17(15-7-5-14(13-27)6-8-15)10-18(20(19)29-22)16-4-3-9-23-12-16/h3-12,27H,2,13H2,1H3,(H2,24,25,26,28)
InChIKeyHYOAZHFLYJHNKJ-UHFFFAOYSA-N
XLogP4.66
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea (CID 24864583) is 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccc(CO)cc3)cc(-c3cccnc3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is HYOAZHFLYJHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-2-24-21(28)26-22-25-19-11-17(15-7-5-14(13-27)6-8-15)10-18(20(19)29-22)16-4-3-9-23-12-16/h3-12,27H,2,13H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 404.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 24864583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).