2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

C16H12IN3O4S2 — CID 57422705

IUPAC2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3I)sc2c1
InChIInChI=1S/C16H12IN3O4S2/c1-26(23,24)9-6-7-12-13(8-9)25-16(18-12)20-15(22)19-14(21)10-4-2-3-5-11(10)17/h2-8H,1H3,(H2,18,19,20,21,22)
InChIKeyPRQYDDBWWCAJFN-UHFFFAOYSA-N
MW501.33 g/mol
LogP3.27
Rot. Bonds3

About 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (PubChem CID 57422705) has the molecular formula C16H12IN3O4S2 and a molecular weight of 501.33 g/mol. Its IUPAC name is 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
PubChem CID57422705
Molecular FormulaC16H12IN3O4S2
Molecular Weight501.33 g/mol
Exact Mass500.93
IUPAC Name2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3I)sc2c1
InChIInChI=1S/C16H12IN3O4S2/c1-26(23,24)9-6-7-12-13(8-9)25-16(18-12)20-15(22)19-14(21)10-4-2-3-5-11(10)17/h2-8H,1H3,(H2,18,19,20,21,22)
InChIKeyPRQYDDBWWCAJFN-UHFFFAOYSA-N
XLogP3.27
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 143788108
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814
2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422671
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422655
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2120385
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
2-chloro-N-[[6-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422651

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The IUPAC name of 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (CID 57422705) is 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.
What is the SMILES notation for 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The canonical SMILES for 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3I)sc2c1.
What is the InChIKey of 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The InChIKey is PRQYDDBWWCAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN3O4S2/c1-26(23,24)9-6-7-12-13(8-9)25-16(18-12)20-15(22)19-14(21)10-4-2-3-5-11(10)17/h2-8H,1H3,(H2,18,19,20,21,22).
What are the key properties of 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide has a molecular weight of 501.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is sourced from PubChem (CID 57422705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).