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

C21H15ClN2OS — CID 3120632

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2OS/c1-13-6-7-15(21-24-17-4-2-3-5-19(17)26-21)12-18(13)23-20(25)14-8-10-16(22)11-9-14/h2-12H,1H3,(H,23,25)
InChIKeyJYDOPWLCTZLDRI-UHFFFAOYSA-N
MW378.88 g/mol
LogP6.18
Rot. Bonds3

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

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide (PubChem CID 3120632) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
PubChem CID3120632
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2OS/c1-13-6-7-15(21-24-17-4-2-3-5-19(17)26-21)12-18(13)23-20(25)14-8-10-16(22)11-9-14/h2-12H,1H3,(H,23,25)
InChIKeyJYDOPWLCTZLDRI-UHFFFAOYSA-N
XLogP6.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-5-chloro-2-methoxybenzamide
CID 2276469
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
CID 4053442
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
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]-4-ethylbenzamide
CID 46502801
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-chloro-4-fluoro-5-nitrobenzamide
CID 71605905
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide (CID 3120632) is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide?
The InChIKey is JYDOPWLCTZLDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c1-13-6-7-15(21-24-17-4-2-3-5-19(17)26-21)12-18(13)23-20(25)14-8-10-16(22)11-9-14/h2-12H,1H3,(H,23,25).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide has a molecular weight of 378.88 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide is sourced from PubChem (CID 3120632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).