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

C22H17ClN2OS — CID 17132014

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl
InChIInChI=1S/C22H17ClN2OS/c1-13-7-8-15(12-17(13)23)21(26)24-18-10-9-16(11-14(18)2)22-25-19-5-3-4-6-20(19)27-22/h3-12H,1-2H3,(H,24,26)
InChIKeyNBTAWUKDCNCZFZ-UHFFFAOYSA-N
MW392.91 g/mol
LogP6.49
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide (PubChem CID 17132014) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
PubChem CID17132014
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl
InChIInChI=1S/C22H17ClN2OS/c1-13-7-8-15(12-17(13)23)21(26)24-18-10-9-16(11-14(18)2)22-25-19-5-3-4-6-20(19)27-22/h3-12H,1-2H3,(H,24,26)
InChIKeyNBTAWUKDCNCZFZ-UHFFFAOYSA-N
XLogP6.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 17116673
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[4-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,5-dimethoxybenzamide
CID 46364004

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide (CID 17132014) is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide?
The InChIKey is NBTAWUKDCNCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS/c1-13-7-8-15(12-17(13)23)21(26)24-18-10-9-16(11-14(18)2)22-25-19-5-3-4-6-20(19)27-22/h3-12H,1-2H3,(H,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide has a molecular weight of 392.91 g/mol, XLogP of 6.49, 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)-2-methylphenyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 17132014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).