1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C21H18FN5OS — CID 44599747

IUPAC1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H18FN5OS/c1-3-23-20(28)27-21-26-18-17(22)14(13-8-7-12(2)25-11-13)10-15(19(18)29-21)16-6-4-5-9-24-16/h4-11H,3H2,1-2H3,(H2,23,26,27,28)
InChIKeyQBKFFIHDESSWCA-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.01
Rot. Bonds4

About 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 44599747) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID44599747
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H18FN5OS/c1-3-23-20(28)27-21-26-18-17(22)14(13-8-7-12(2)25-11-13)10-15(19(18)29-21)16-6-4-5-9-24-16/h4-11H,3H2,1-2H3,(H2,23,26,27,28)
InChIKeyQBKFFIHDESSWCA-UHFFFAOYSA-N
XLogP5.01
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 44599747) is 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is QBKFFIHDESSWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-3-23-20(28)27-21-26-18-17(22)14(13-8-7-12(2)25-11-13)10-15(19(18)29-21)16-6-4-5-9-24-16/h4-11H,3H2,1-2H3,(H2,23,26,27,28).
What are the key properties of 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 407.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-5-(6-methyl-3-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 44599747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).