N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide

C23H17F3N2O2S — CID 157041383

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N2O2S/c1-13-7-8-15(22-28-17-5-3-4-6-20(17)31-22)12-18(13)27-21(29)14-9-10-19(30-2)16(11-14)23(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeyUJPOCWXLRZYNFY-UHFFFAOYSA-N
MW442.46 g/mol
LogP6.55
Rot. Bonds4

About N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide (PubChem CID 157041383) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
PubChem CID157041383
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N2O2S/c1-13-7-8-15(22-28-17-5-3-4-6-20(17)31-22)12-18(13)27-21(29)14-9-10-19(30-2)16(11-14)23(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeyUJPOCWXLRZYNFY-UHFFFAOYSA-N
XLogP6.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
CID 4053442
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide (CID 157041383) is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1C(F)(F)F.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
The InChIKey is UJPOCWXLRZYNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-13-7-8-15(22-28-17-5-3-4-6-20(17)31-22)12-18(13)27-21(29)14-9-10-19(30-2)16(11-14)23(24,25)26/h3-12H,1-2H3,(H,27,29).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide has a molecular weight of 442.46 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 157041383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).