N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide

C22H18N2O2S — CID 170058376

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)cc2)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N2O2S/c1-14-7-9-15(10-8-14)21(25)23-18-12-11-16(26-2)13-17(18)22-24-19-5-3-4-6-20(19)27-22/h3-13H,1-2H3,(H,23,25)
InChIKeySPFUZUDUOFYHLR-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.53
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide

N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide (PubChem CID 170058376) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
PubChem CID170058376
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)cc2)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N2O2S/c1-14-7-9-15(10-8-14)21(25)23-18-12-11-16(26-2)13-17(18)22-24-19-5-3-4-6-20(19)27-22/h3-13H,1-2H3,(H,23,25)
InChIKeySPFUZUDUOFYHLR-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-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide
CID 168854826
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide (CID 170058376) is N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)cc2)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide?
The InChIKey is SPFUZUDUOFYHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-14-7-9-15(10-8-14)21(25)23-18-12-11-16(26-2)13-17(18)22-24-19-5-3-4-6-20(19)27-22/h3-13H,1-2H3,(H,23,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide 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-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 170058376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).