N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide

C21H15IN2O2S — CID 3381705

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(I)cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H15IN2O2S/c1-26-18-8-4-2-6-14(18)20(25)23-16-11-10-13(22)12-15(16)21-24-17-7-3-5-9-19(17)27-21/h2-12H,1H3,(H,23,25)
InChIKeyRSXFGIMDULLZMO-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.83
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide (PubChem CID 3381705) has the molecular formula C21H15IN2O2S and a molecular weight of 486.33 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
PubChem CID3381705
Molecular FormulaC21H15IN2O2S
Molecular Weight486.33 g/mol
Exact Mass485.99
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(I)cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H15IN2O2S/c1-26-18-8-4-2-6-14(18)20(25)23-16-11-10-13(22)12-15(16)21-24-17-7-3-5-9-19(17)27-21/h2-12H,1H3,(H,23,25)
InChIKeyRSXFGIMDULLZMO-UHFFFAOYSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.83
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

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
CID 3897412
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
CID 3905750
5-iodo-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 45345783

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide (CID 3381705) is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1ccc(I)cc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide?
The InChIKey is RSXFGIMDULLZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O2S/c1-26-18-8-4-2-6-14(18)20(25)23-16-11-10-13(22)12-15(16)21-24-17-7-3-5-9-19(17)27-21/h2-12H,1H3,(H,23,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide has a molecular weight of 486.33 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide is sourced from PubChem (CID 3381705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).