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

C21H15ClF3N3O3S2 — CID 176911587

IUPAC5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1cc(Cl)cc(C(=O)Nc2nc3c(COCc4nccs4)cc(C(F)(F)F)cc3s2)c1O
InChIInChI=1S/C21H15ClF3N3O3S2/c1-10-4-13(22)7-14(18(10)29)19(30)28-20-27-17-11(8-31-9-16-26-2-3-32-16)5-12(21(23,24)25)6-15(17)33-20/h2-7,29H,8-9H2,1H3,(H,27,28,30)
InChIKeyIDGVFPPDPUFGLG-UHFFFAOYSA-N
MW513.95 g/mol
LogP6.41
Rot. Bonds6

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

5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 176911587) has the molecular formula C21H15ClF3N3O3S2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID176911587
Molecular FormulaC21H15ClF3N3O3S2
Molecular Weight513.95 g/mol
Exact Mass513.02
IUPAC Name5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1cc(Cl)cc(C(=O)Nc2nc3c(COCc4nccs4)cc(C(F)(F)F)cc3s2)c1O
InChIInChI=1S/C21H15ClF3N3O3S2/c1-10-4-13(22)7-14(18(10)29)19(30)28-20-27-17-11(8-31-9-16-26-2-3-32-16)5-12(21(23,24)25)6-15(17)33-20/h2-7,29H,8-9H2,1H3,(H,27,28,30)
InChIKeyIDGVFPPDPUFGLG-UHFFFAOYSA-N
XLogP6.41
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911591
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
1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 171074298
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
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615
5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide
CID 171074581

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 176911587) is 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is Cc1cc(Cl)cc(C(=O)Nc2nc3c(COCc4nccs4)cc(C(F)(F)F)cc3s2)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is IDGVFPPDPUFGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3S2/c1-10-4-13(22)7-14(18(10)29)19(30)28-20-27-17-11(8-31-9-16-26-2-3-32-16)5-12(21(23,24)25)6-15(17)33-20/h2-7,29H,8-9H2,1H3,(H,27,28,30).
What are the key properties of 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 513.95 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 176911587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).