5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

C25H20ClF3N2O3S — CID 176911591

IUPAC5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1ccc(COCc2cc(C(F)(F)F)cc3sc(NC(=O)c4cc(Cl)cc(C)c4O)nc23)cc1
InChIInChI=1S/C25H20ClF3N2O3S/c1-13-3-5-15(6-4-13)11-34-12-16-8-17(25(27,28)29)9-20-21(16)30-24(35-20)31-23(33)19-10-18(26)7-14(2)22(19)32/h3-10,32H,11-12H2,1-2H3,(H,30,31,33)
InChIKeyYDULVTWYKDZJKK-UHFFFAOYSA-N
MW520.96 g/mol
LogP7.26
Rot. Bonds6

About 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 176911591) has the molecular formula C25H20ClF3N2O3S and a molecular weight of 520.96 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID176911591
Molecular FormulaC25H20ClF3N2O3S
Molecular Weight520.96 g/mol
Exact Mass520.08
IUPAC Name5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1ccc(COCc2cc(C(F)(F)F)cc3sc(NC(=O)c4cc(Cl)cc(C)c4O)nc23)cc1
InChIInChI=1S/C25H20ClF3N2O3S/c1-13-3-5-15(6-4-13)11-34-12-16-8-17(25(27,28)29)9-20-21(16)30-24(35-20)31-23(33)19-10-18(26)7-14(2)22(19)32/h3-10,32H,11-12H2,1-2H3,(H,30,31,33)
InChIKeyYDULVTWYKDZJKK-UHFFFAOYSA-N
XLogP7.26
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911587
1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 171074298
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
3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074399
N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane
CID 145405320
N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide
CID 171074310
3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide
CID 171074157
5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074266
butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane
CID 171074459
5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 171074595
5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide
CID 171074581
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 176911591) is 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is Cc1ccc(COCc2cc(C(F)(F)F)cc3sc(NC(=O)c4cc(Cl)cc(C)c4O)nc23)cc1.
What is the InChIKey of 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is YDULVTWYKDZJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3S/c1-13-3-5-15(6-4-13)11-34-12-16-8-17(25(27,28)29)9-20-21(16)30-24(35-20)31-23(33)19-10-18(26)7-14(2)22(19)32/h3-10,32H,11-12H2,1-2H3,(H,30,31,33).
What are the key properties of 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 520.96 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 176911591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).