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

C21H14ClIN2O2S — CID 3994584

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C21H14ClIN2O2S/c1-27-18-9-6-12(10-15(18)22)20(26)24-16-8-7-13(23)11-14(16)21-25-17-4-2-3-5-19(17)28-21/h2-11H,1H3,(H,24,26)
InChIKeyVUOZPIZYMOVABO-UHFFFAOYSA-N
MW520.78 g/mol
LogP6.48
Rot. Bonds4

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

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide (PubChem CID 3994584) has the molecular formula C21H14ClIN2O2S and a molecular weight of 520.78 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
PubChem CID3994584
Molecular FormulaC21H14ClIN2O2S
Molecular Weight520.78 g/mol
Exact Mass519.95
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C21H14ClIN2O2S/c1-27-18-9-6-12(10-15(18)22)20(26)24-16-8-7-13(23)11-14(16)21-25-17-4-2-3-5-19(17)28-21/h2-11H,1H3,(H,24,26)
InChIKeyVUOZPIZYMOVABO-UHFFFAOYSA-N
XLogP6.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 56.48
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]-4-chlorobenzamide
CID 4283027
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
CID 3668346
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 26181544
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-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide (CID 3994584) is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide?
The InChIKey is VUOZPIZYMOVABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClIN2O2S/c1-27-18-9-6-12(10-15(18)22)20(26)24-16-8-7-13(23)11-14(16)21-25-17-4-2-3-5-19(17)28-21/h2-11H,1H3,(H,24,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide has a molecular weight of 520.78 g/mol, XLogP of 6.48, 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]-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 3994584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).