2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C22H12Cl2F3N3O3S — CID 14441724

IUPAC2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2s1
InChIInChI=1S/C22H12Cl2F3N3O3S/c23-14-4-2-1-3-13(14)19(31)29-20(32)30-21-28-16-7-6-12(10-18(16)34-21)33-17-8-5-11(9-15(17)24)22(25,26)27/h1-10H,(H2,28,29,30,31,32)
InChIKeyGGDJJPNSBFHHNJ-UHFFFAOYSA-N
MW526.32 g/mol
LogP7.38
Rot. Bonds4

About 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 14441724) has the molecular formula C22H12Cl2F3N3O3S and a molecular weight of 526.32 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID14441724
Molecular FormulaC22H12Cl2F3N3O3S
Molecular Weight526.32 g/mol
Exact Mass524.99
IUPAC Name2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2s1
InChIInChI=1S/C22H12Cl2F3N3O3S/c23-14-4-2-1-3-13(14)19(31)29-20(32)30-21-28-16-7-6-12(10-18(16)34-21)33-17-8-5-11(9-15(17)24)22(25,26)27/h1-10H,(H2,28,29,30,31,32)
InChIKeyGGDJJPNSBFHHNJ-UHFFFAOYSA-N
XLogP7.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]benzamide
CID 14441731
2-chloro-N-[[3,5-dichloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzamide
CID 19073039
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 127046492
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 14441724) is 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2s1.
What is the InChIKey of 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is GGDJJPNSBFHHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F3N3O3S/c23-14-4-2-1-3-13(14)19(31)29-20(32)30-21-28-16-7-6-12(10-18(16)34-21)33-17-8-5-11(9-15(17)24)22(25,26)27/h1-10H,(H2,28,29,30,31,32).
What are the key properties of 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 526.32 g/mol, XLogP of 7.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 14441724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).