methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate

C23H16F4N4O4S — CID 10279624

IUPACmethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIInChI=1S/C23H16F4N4O4S/c1-34-22(33)31-21-30-17-9-7-15(11-19(17)36-21)35-14-5-3-13(4-6-14)28-20(32)29-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,29,32)(H,30,31,33)
InChIKeyCLOKCIDZTVIDMJ-UHFFFAOYSA-N
MW520.46 g/mol
LogP7.07
Rot. Bonds5

About methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate

methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 10279624) has the molecular formula C23H16F4N4O4S and a molecular weight of 520.46 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate
PubChem CID10279624
Molecular FormulaC23H16F4N4O4S
Molecular Weight520.46 g/mol
Exact Mass520.08
IUPAC Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIInChI=1S/C23H16F4N4O4S/c1-34-22(33)31-21-30-17-9-7-15(11-19(17)36-21)35-14-5-3-13(4-6-14)28-20(32)29-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,29,32)(H,30,31,33)
InChIKeyCLOKCIDZTVIDMJ-UHFFFAOYSA-N
XLogP7.07
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate (CID 10279624) is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1.
What is the InChIKey of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is CLOKCIDZTVIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O4S/c1-34-22(33)31-21-30-17-9-7-15(11-19(17)36-21)35-14-5-3-13(4-6-14)28-20(32)29-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,29,32)(H,30,31,33).
What are the key properties of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 520.46 g/mol, XLogP of 7.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 10279624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).