N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide

C14H11IN2OS2 — CID 79693774

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3csc(I)c3)sc2c1
InChIInChI=1S/C14H11IN2OS2/c1-7-3-8(2)12-10(4-7)20-14(16-12)17-13(18)9-5-11(15)19-6-9/h3-6H,1-2H3,(H,16,17,18)
InChIKeyMLPHOTPFXJEJEN-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.83
Rot. Bonds2

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide (PubChem CID 79693774) has the molecular formula C14H11IN2OS2 and a molecular weight of 414.29 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide
PubChem CID79693774
Molecular FormulaC14H11IN2OS2
Molecular Weight414.29 g/mol
Exact Mass413.94
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3csc(I)c3)sc2c1
InChIInChI=1S/C14H11IN2OS2/c1-7-3-8(2)12-10(4-7)20-14(16-12)17-13(18)9-5-11(15)19-6-9/h3-6H,1-2H3,(H,16,17,18)
InChIKeyMLPHOTPFXJEJEN-UHFFFAOYSA-N
XLogP4.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 60735708
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5218207
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide (CID 79693774) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide is Cc1cc(C)c2nc(NC(=O)c3csc(I)c3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide?
The InChIKey is MLPHOTPFXJEJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2OS2/c1-7-3-8(2)12-10(4-7)20-14(16-12)17-13(18)9-5-11(15)19-6-9/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide has a molecular weight of 414.29 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79693774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).