N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide

C28H22N2O2S — CID 4053442

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H22N2O2S/c1-19-11-12-22(28-30-24-9-5-6-10-26(24)33-28)17-25(19)29-27(31)21-13-15-23(16-14-21)32-18-20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,29,31)
InChIKeySDHBHZWUHBSAFH-UHFFFAOYSA-N
MW450.56 g/mol
LogP7.10
Rot. Bonds6

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

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide (PubChem CID 4053442) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
PubChem CID4053442
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H22N2O2S/c1-19-11-12-22(28-30-24-9-5-6-10-26(24)33-28)17-25(19)29-27(31)21-13-15-23(16-14-21)32-18-20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,29,31)
InChIKeySDHBHZWUHBSAFH-UHFFFAOYSA-N
XLogP7.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.10
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]-4-chlorobenzamide
CID 3120632
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
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
CID 2864442
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
CID 157041383
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 121024749
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide (CID 4053442) is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide?
The InChIKey is SDHBHZWUHBSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-19-11-12-22(28-30-24-9-5-6-10-26(24)33-28)17-25(19)29-27(31)21-13-15-23(16-14-21)32-18-20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,29,31).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide has a molecular weight of 450.56 g/mol, XLogP of 7.10, 6 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-phenylmethoxybenzamide is sourced from PubChem (CID 4053442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).