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

C20H16FN5OS — CID 58485492

IUPAC1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cnccc3F)c2s1
InChIInChI=1S/C20H16FN5OS/c1-2-24-19(27)26-20-25-17-9-13(12-4-3-6-22-10-12)8-14(18(17)28-20)15-11-23-7-5-16(15)21/h3-11H,2H2,1H3,(H2,24,25,26,27)
InChIKeyYKVBGPBUJMGLOA-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.70
Rot. Bonds4

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

1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 58485492) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
PubChem CID58485492
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cnccc3F)c2s1
InChIInChI=1S/C20H16FN5OS/c1-2-24-19(27)26-20-25-17-9-13(12-4-3-6-22-10-12)8-14(18(17)28-20)15-11-23-7-5-16(15)21/h3-11H,2H2,1H3,(H2,24,25,26,27)
InChIKeyYKVBGPBUJMGLOA-UHFFFAOYSA-N
XLogP4.70
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea (CID 58485492) is 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cnccc3F)c2s1.
What is the InChIKey of 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is YKVBGPBUJMGLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c1-2-24-19(27)26-20-25-17-9-13(12-4-3-6-22-10-12)8-14(18(17)28-20)15-11-23-7-5-16(15)21/h3-11H,2H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 393.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-(4-fluoro-3-pyridinyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 58485492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).