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

C21H16N2OS — CID 780722

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C21H16N2OS/c1-14-5-4-6-16(13-14)20(24)22-17-11-9-15(10-12-17)21-23-18-7-2-3-8-19(18)25-21/h2-13H,1H3,(H,22,24)
InChIKeyDYJABTDLXRPEPI-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.52
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide (PubChem CID 780722) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
PubChem CID780722
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C21H16N2OS/c1-14-5-4-6-16(13-14)20(24)22-17-11-9-15(10-12-17)21-23-18-7-2-3-8-19(18)25-21/h2-13H,1H3,(H,22,24)
InChIKeyDYJABTDLXRPEPI-UHFFFAOYSA-N
XLogP5.52
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
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-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 23933844
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 108792592
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
CID 26844623
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide (CID 780722) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
The InChIKey is DYJABTDLXRPEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-14-5-4-6-16(13-14)20(24)22-17-11-9-15(10-12-17)21-23-18-7-2-3-8-19(18)25-21/h2-13H,1H3,(H,22,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide has a molecular weight of 344.44 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 780722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).