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

C22H17IN2O3S — CID 4569294

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H17IN2O3S/c1-27-18-10-7-13(11-19(18)28-2)21(26)24-16-9-8-14(23)12-15(16)22-25-17-5-3-4-6-20(17)29-22/h3-12H,1-2H3,(H,24,26)
InChIKeyANJIZHORYZHLOO-UHFFFAOYSA-N
MW516.36 g/mol
LogP5.84
Rot. Bonds5

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

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide (PubChem CID 4569294) has the molecular formula C22H17IN2O3S and a molecular weight of 516.36 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
PubChem CID4569294
Molecular FormulaC22H17IN2O3S
Molecular Weight516.36 g/mol
Exact Mass516.00
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H17IN2O3S/c1-27-18-10-7-13(11-19(18)28-2)21(26)24-16-9-8-14(23)12-15(16)22-25-17-5-3-4-6-20(17)29-22/h3-12H,1-2H3,(H,24,26)
InChIKeyANJIZHORYZHLOO-UHFFFAOYSA-N
XLogP5.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-methoxybenzamide
CID 3994584
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
CID 3668346
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
CID 5168004
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide (CID 4569294) is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide?
The InChIKey is ANJIZHORYZHLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O3S/c1-27-18-10-7-13(11-19(18)28-2)21(26)24-16-9-8-14(23)12-15(16)22-25-17-5-3-4-6-20(17)29-22/h3-12H,1-2H3,(H,24,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide has a molecular weight of 516.36 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4569294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).