2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide

C17H15IN2O3S — CID 74223661

IUPAC2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3ccc(I)cc3s2)cc1OC
InChIInChI=1S/C17H15IN2O3S/c1-22-13-6-3-10(7-14(13)23-2)8-16(21)20-17-19-12-5-4-11(18)9-15(12)24-17/h3-7,9H,8H2,1-2H3,(H,19,20,21)
InChIKeyCBQLIQOITRGNBE-UHFFFAOYSA-N
MW454.29 g/mol
LogP4.10
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide

2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide (PubChem CID 74223661) has the molecular formula C17H15IN2O3S and a molecular weight of 454.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
PubChem CID74223661
Molecular FormulaC17H15IN2O3S
Molecular Weight454.29 g/mol
Exact Mass453.98
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3ccc(I)cc3s2)cc1OC
InChIInChI=1S/C17H15IN2O3S/c1-22-13-6-3-10(7-14(13)23-2)8-16(21)20-17-19-12-5-4-11(18)9-15(12)24-17/h3-7,9H,8H2,1-2H3,(H,19,20,21)
InChIKeyCBQLIQOITRGNBE-UHFFFAOYSA-N
XLogP4.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.10
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

2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2448233
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848017
2-(3,4-dimethoxyphenyl)-N-(2-ethyl-1,3-benzothiazol-6-yl)acetamide
CID 30152451
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide
CID 159968613
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 137463555
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 53269144
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide (CID 74223661) is 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide is COc1ccc(CC(=O)Nc2nc3ccc(I)cc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is CBQLIQOITRGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O3S/c1-22-13-6-3-10(7-14(13)23-2)8-16(21)20-17-19-12-5-4-11(18)9-15(12)24-17/h3-7,9H,8H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide?
2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 454.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 74223661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).