N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide

C22H19N3OS — CID 24759968

IUPACN-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc3sc(Nc4ccccc4)nc23)c1
InChIInChI=1S/C22H19N3OS/c1-14-11-15(2)13-16(12-14)21(26)24-18-9-6-10-19-20(18)25-22(27-19)23-17-7-4-3-5-8-17/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyYEWRIYJJJDGTJO-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.91
Rot. Bonds4

About N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide

N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide (PubChem CID 24759968) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide
PubChem CID24759968
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC NameN-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc3sc(Nc4ccccc4)nc23)c1
InChIInChI=1S/C22H19N3OS/c1-14-11-15(2)13-16(12-14)21(26)24-18-9-6-10-19-20(18)25-22(27-19)23-17-7-4-3-5-8-17/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyYEWRIYJJJDGTJO-UHFFFAOYSA-N
XLogP5.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide?
The IUPAC name of N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide (CID 24759968) is N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide.
What is the SMILES notation for N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide?
The canonical SMILES for N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2cccc3sc(Nc4ccccc4)nc23)c1.
What is the InChIKey of N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide?
The InChIKey is YEWRIYJJJDGTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-11-15(2)13-16(12-14)21(26)24-18-9-6-10-19-20(18)25-22(27-19)23-17-7-4-3-5-8-17/h3-13H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide?
N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide has a molecular weight of 373.48 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide is sourced from PubChem (CID 24759968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).