[6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid

C16H9Cl2F3N2O3S — CID 87551667

IUPAC[6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(OC(c3c(Cl)cccc3Cl)C(F)(F)F)cc2s1
InChIInChI=1S/C16H9Cl2F3N2O3S/c17-8-2-1-3-9(18)12(8)13(16(19,20)21)26-7-4-5-10-11(6-7)27-14(22-10)23-15(24)25/h1-6,13H,(H,22,23)(H,24,25)
InChIKeyILGFEQVNKBMYEF-UHFFFAOYSA-N
MW437.23 g/mol
LogP6.38
Rot. Bonds4

About [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid

[6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 87551667) has the molecular formula C16H9Cl2F3N2O3S and a molecular weight of 437.23 g/mol. Its IUPAC name is [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID87551667
Molecular FormulaC16H9Cl2F3N2O3S
Molecular Weight437.23 g/mol
Exact Mass435.97
IUPAC Name[6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(OC(c3c(Cl)cccc3Cl)C(F)(F)F)cc2s1
InChIInChI=1S/C16H9Cl2F3N2O3S/c17-8-2-1-3-9(18)12(8)13(16(19,20)21)26-7-4-5-10-11(6-7)27-14(22-10)23-15(24)25/h1-6,13H,(H,22,23)(H,24,25)
InChIKeyILGFEQVNKBMYEF-UHFFFAOYSA-N
XLogP6.38
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.23
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate
CID 141233227
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
(6-hydroxy-1,3-benzothiazol-2-yl)carbamic acid
CID 87123446
1-(2,3-dichlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 4206727
2-(2-chloro-6-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2085098
2-chloro-N-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]benzamide
CID 14441731
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
2-chloro-5-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75357215
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318

Frequently Asked Questions

What is the IUPAC name of [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid (CID 87551667) is [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(OC(c3c(Cl)cccc3Cl)C(F)(F)F)cc2s1.
What is the InChIKey of [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is ILGFEQVNKBMYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N2O3S/c17-8-2-1-3-9(18)12(8)13(16(19,20)21)26-7-4-5-10-11(6-7)27-14(22-10)23-15(24)25/h1-6,13H,(H,22,23)(H,24,25).
What are the key properties of [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid?
[6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 437.23 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 87551667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).