N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane

C19H15ClF6N2O2S — CID 145405320

IUPACN-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane
SMILESC.COc1c(C)cc(Cl)cc1C(=O)Nc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2s1
InChIInChI=1S/C18H11ClF6N2O2S.CH4/c1-7-3-9(19)6-10(14(7)29-2)15(28)27-16-26-13-11(18(23,24)25)4-8(17(20,21)22)5-12(13)30-16;/h3-6H,1-2H3,(H,26,27,28);1H4
InChIKeyWBHOVIWHIWAJER-UHFFFAOYSA-N
MW484.85 g/mol
LogP7.19
Rot. Bonds3

About N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane

N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane (PubChem CID 145405320) has the molecular formula C19H15ClF6N2O2S and a molecular weight of 484.85 g/mol. Its IUPAC name is N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane.

Molecular Properties

Compound NameN-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane
PubChem CID145405320
Molecular FormulaC19H15ClF6N2O2S
Molecular Weight484.85 g/mol
Exact Mass484.04
IUPAC NameN-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane
SMILESC.COc1c(C)cc(Cl)cc1C(=O)Nc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2s1
InChIInChI=1S/C18H11ClF6N2O2S.CH4/c1-7-3-9(19)6-10(14(7)29-2)15(28)27-16-26-13-11(18(23,24)25)4-8(17(20,21)22)5-12(13)30-16;/h3-6H,1-2H3,(H,26,27,28);1H4
InChIKeyWBHOVIWHIWAJER-UHFFFAOYSA-N
XLogP7.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.85
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074399
5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911591
5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911587
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425
2-chloro-4-fluoro-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121028941
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615
5-chloro-2-methoxy-3-methyl-N-pyrimidin-2-ylbenzamide
CID 110763000
4-methoxy-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121028845
N-(3-acetamidophenyl)-5-chloro-2-methoxy-3-methylbenzamide
CID 110762997
5-chloro-2-methoxy-3-methyl-N-propan-2-ylbenzamide
CID 110762952
5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074273
5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074266

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane?
The IUPAC name of N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane (CID 145405320) is N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane.
What is the SMILES notation for N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane?
The canonical SMILES for N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane is C.COc1c(C)cc(Cl)cc1C(=O)Nc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2s1.
What is the InChIKey of N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane?
The InChIKey is WBHOVIWHIWAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N2O2S.CH4/c1-7-3-9(19)6-10(14(7)29-2)15(28)27-16-26-13-11(18(23,24)25)4-8(17(20,21)22)5-12(13)30-16;/h3-6H,1-2H3,(H,26,27,28);1H4.
What are the key properties of N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane?
N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane has a molecular weight of 484.85 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane is sourced from PubChem (CID 145405320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).