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

C24H22F2N6O2S — CID 44598917

IUPAC1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCOCC4)nc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H22F2N6O2S/c1-2-27-23(33)31-24-30-21-19(26)15(12-16(22(21)35-24)20-17(25)4-3-7-28-20)14-5-6-18(29-13-14)32-8-10-34-11-9-32/h3-7,12-13H,2,8-11H2,1H3,(H2,27,30,31,33)
InChIKeyDLMCOELOZXKVRH-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.68
Rot. Bonds5

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

1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 44598917) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
PubChem CID44598917
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCOCC4)nc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H22F2N6O2S/c1-2-27-23(33)31-24-30-21-19(26)15(12-16(22(21)35-24)20-17(25)4-3-7-28-20)14-5-6-18(29-13-14)32-8-10-34-11-9-32/h3-7,12-13H,2,8-11H2,1H3,(H2,27,30,31,33)
InChIKeyDLMCOELOZXKVRH-UHFFFAOYSA-N
XLogP4.68
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (CID 44598917) is 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCOCC4)nc3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is DLMCOELOZXKVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-2-27-23(33)31-24-30-21-19(26)15(12-16(22(21)35-24)20-17(25)4-3-7-28-20)14-5-6-18(29-13-14)32-8-10-34-11-9-32/h3-7,12-13H,2,8-11H2,1H3,(H2,27,30,31,33).
What are the key properties of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 496.54 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 44598917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).