N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide

C22H18N2O2S — CID 46364016

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(C)c2)c1
InChIInChI=1S/C22H18N2O2S/c1-14-12-16(23-21(25)15-6-5-7-17(13-15)26-2)10-11-18(14)22-24-19-8-3-4-9-20(19)27-22/h3-13H,1-2H3,(H,23,25)
InChIKeyFKAJOODQDOPURO-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.53
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide

N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide (PubChem CID 46364016) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
PubChem CID46364016
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(C)c2)c1
InChIInChI=1S/C22H18N2O2S/c1-14-12-16(23-21(25)15-6-5-7-17(13-15)26-2)10-11-18(14)22-24-19-8-3-4-9-20(19)27-22/h3-13H,1-2H3,(H,23,25)
InChIKeyFKAJOODQDOPURO-UHFFFAOYSA-N
XLogP5.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
CID 3544974
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide (CID 46364016) is N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(C)c2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide?
The InChIKey is FKAJOODQDOPURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-14-12-16(23-21(25)15-6-5-7-17(13-15)26-2)10-11-18(14)22-24-19-8-3-4-9-20(19)27-22/h3-13H,1-2H3,(H,23,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide has a molecular weight of 374.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 46364016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).