1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C23H18F4N4O2S — CID 11612865

IUPAC1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c(C)c2sc(N)nc12
InChIInChI=1S/C23H18F4N4O2S/c1-11-9-18(12(2)20-19(11)31-21(28)34-20)33-15-6-4-14(5-7-15)29-22(32)30-17-10-13(23(25,26)27)3-8-16(17)24/h3-10H,1-2H3,(H2,28,31)(H2,29,30,32)
InChIKeyQIMNLKHGSIUVHE-UHFFFAOYSA-N
MW490.48 g/mol
LogP7.09
Rot. Bonds4

About 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11612865) has the molecular formula C23H18F4N4O2S and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID11612865
Molecular FormulaC23H18F4N4O2S
Molecular Weight490.48 g/mol
Exact Mass490.11
IUPAC Name1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c(C)c2sc(N)nc12
InChIInChI=1S/C23H18F4N4O2S/c1-11-9-18(12(2)20-19(11)31-21(28)34-20)33-15-6-4-14(5-7-15)29-22(32)30-17-10-13(23(25,26)27)3-8-16(17)24/h3-10H,1-2H3,(H2,28,31)(H2,29,30,32)
InChIKeyQIMNLKHGSIUVHE-UHFFFAOYSA-N
XLogP7.09
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11612865) is 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c(C)c2sc(N)nc12.
What is the InChIKey of 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QIMNLKHGSIUVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2S/c1-11-9-18(12(2)20-19(11)31-21(28)34-20)33-15-6-4-14(5-7-15)29-22(32)30-17-10-13(23(25,26)27)3-8-16(17)24/h3-10H,1-2H3,(H2,28,31)(H2,29,30,32).
What are the key properties of 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 490.48 g/mol, XLogP of 7.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-4,7-dimethyl-1,3-benzothiazol-6-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11612865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).