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

C22H16F4N4O4S2 — CID 10230609

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea
SMILESCS(=O)(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIInChI=1S/C22H16F4N4O4S2/c1-36(32,33)30-21-29-17-9-7-15(11-19(17)35-21)34-14-5-3-13(4-6-14)27-20(31)28-18-10-12(22(24,25)26)2-8-16(18)23/h2-11H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyMVJOUDCJKKXKMC-UHFFFAOYSA-N
MW540.52 g/mol
LogP6.26
Rot. Bonds6

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea (PubChem CID 10230609) has the molecular formula C22H16F4N4O4S2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea
PubChem CID10230609
Molecular FormulaC22H16F4N4O4S2
Molecular Weight540.52 g/mol
Exact Mass540.05
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea
SMILESCS(=O)(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIInChI=1S/C22H16F4N4O4S2/c1-36(32,33)30-21-29-17-9-7-15(11-19(17)35-21)34-14-5-3-13(4-6-14)27-20(31)28-18-10-12(22(24,25)26)2-8-16(18)23/h2-11H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyMVJOUDCJKKXKMC-UHFFFAOYSA-N
XLogP6.26
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea with MolForge

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Related Compounds

methyl N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}carbamate
CID 10279624
N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 5018499
1-(6-Ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea
CID 888504
1-(4-Methoxyphenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]urea
CID 137633471
1-(4-Fluorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]urea
CID 137662100
N-[6-[4-fluoro-3-[(3-methylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735079
N-[4-(6-Ethoxy-benzothiazol-2-ylsulfamoyl)-phenyl]-acetamide
CID 655616
2-(benzylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1094088
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonyl]acetamide
CID 1248559
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylmethanesulfonamide
CID 2205532
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylsulfonyl)acetamide
CID 2219317
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 2336509

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea (CID 10230609) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea is CS(=O)(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea?
The InChIKey is MVJOUDCJKKXKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O4S2/c1-36(32,33)30-21-29-17-9-7-15(11-19(17)35-21)34-14-5-3-13(4-6-14)27-20(31)28-18-10-12(22(24,25)26)2-8-16(18)23/h2-11H,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea has a molecular weight of 540.52 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]oxy]phenyl]urea is sourced from PubChem (CID 10230609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).