N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide

C21H15ClIN3OS — CID 89226752

IUPACN-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide
SMILESCc1cc(Cl)cc(I)c1C(=O)Nc1cccc2sc(Nc3ccccc3)nc12
InChIInChI=1S/C21H15ClIN3OS/c1-12-10-13(22)11-15(23)18(12)20(27)25-16-8-5-9-17-19(16)26-21(28-17)24-14-6-3-2-4-7-14/h2-11H,1H3,(H,24,26)(H,25,27)
InChIKeyKYHJDFQAHOQWAE-UHFFFAOYSA-N
MW519.80 g/mol
LogP6.86
Rot. Bonds4

About N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide

N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide (PubChem CID 89226752) has the molecular formula C21H15ClIN3OS and a molecular weight of 519.80 g/mol. Its IUPAC name is N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide.

Molecular Properties

Compound NameN-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide
PubChem CID89226752
Molecular FormulaC21H15ClIN3OS
Molecular Weight519.80 g/mol
Exact Mass518.97
IUPAC NameN-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide
SMILESCc1cc(Cl)cc(I)c1C(=O)Nc1cccc2sc(Nc3ccccc3)nc12
InChIInChI=1S/C21H15ClIN3OS/c1-12-10-13(22)11-15(23)18(12)20(27)25-16-8-5-9-17-19(16)26-21(28-17)24-14-6-3-2-4-7-14/h2-11H,1H3,(H,24,26)(H,25,27)
InChIKeyKYHJDFQAHOQWAE-UHFFFAOYSA-N
XLogP6.86
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.80
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-anilino-1,3-benzothiazol-4-yl)-3,5-dimethylbenzamide
CID 24759968
N-(2-anilino-1,3-benzothiazol-4-yl)pyridine-4-carboxamide
CID 24759889
N-(2-anilino-1,3-benzothiazol-4-yl)pyrimidine-4-carboxamide
CID 24760990
N-(2-anilino-1,3-benzothiazol-4-yl)-4,6-dichloro-1H-indole-2-carboxamide
CID 24760169
N-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]acetamide
CID 79129777
N-(2-anilino-1,3-benzothiazol-4-yl)-2-(3,5-difluorophenyl)acetamide
CID 24759814
4-amino-2-anilino-N-(5-chloro-2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 23102164
4,6-dichloro-N-phenyl-1,3-benzothiazol-2-amine
CID 82549581
5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide
CID 56970701
4-methyl-N-(2,4,6-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 79146236
3-(benzenesulfonamido)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 121041666
2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897465

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide?
The IUPAC name of N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide (CID 89226752) is N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide.
What is the SMILES notation for N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide?
The canonical SMILES for N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide is Cc1cc(Cl)cc(I)c1C(=O)Nc1cccc2sc(Nc3ccccc3)nc12.
What is the InChIKey of N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide?
The InChIKey is KYHJDFQAHOQWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClIN3OS/c1-12-10-13(22)11-15(23)18(12)20(27)25-16-8-5-9-17-19(16)26-21(28-17)24-14-6-3-2-4-7-14/h2-11H,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide?
N-(2-anilino-1,3-benzothiazol-4-yl)-4-chloro-2-iodo-6-methylbenzamide has a molecular weight of 519.80 g/mol, XLogP of 6.86, 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)-4-chloro-2-iodo-6-methylbenzamide is sourced from PubChem (CID 89226752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).