N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide

C20H19IN2O3S2 — CID 16850229

IUPACN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3ccccc3I)n2)cc(OC)c1
InChIInChI=1S/C20H19IN2O3S2/c1-25-15-7-13(8-16(9-15)26-2)10-27-11-14-12-28-20(22-14)23-19(24)17-5-3-4-6-18(17)21/h3-9,12H,10-11H2,1-2H3,(H,22,23,24)
InChIKeyZICIBPUKZSDXSR-UHFFFAOYSA-N
MW526.42 g/mol
LogP5.45
Rot. Bonds8

About N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide (PubChem CID 16850229) has the molecular formula C20H19IN2O3S2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
PubChem CID16850229
Molecular FormulaC20H19IN2O3S2
Molecular Weight526.42 g/mol
Exact Mass525.99
IUPAC NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3ccccc3I)n2)cc(OC)c1
InChIInChI=1S/C20H19IN2O3S2/c1-25-15-7-13(8-16(9-15)26-2)10-27-11-14-12-28-20(22-14)23-19(24)17-5-3-4-6-18(17)21/h3-9,12H,10-11H2,1-2H3,(H,22,23,24)
InChIKeyZICIBPUKZSDXSR-UHFFFAOYSA-N
XLogP5.45
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 16850206
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 16850201
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 16850297
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 16850087
2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride
CID 121067415
2-iodo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 884818
2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850106
N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 42805579
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 19197481
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
CID 43140311
3,5-dimethoxy-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18568059
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?
The IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide (CID 16850229) is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide.
What is the SMILES notation for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?
The canonical SMILES for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide is COc1cc(CSCc2csc(NC(=O)c3ccccc3I)n2)cc(OC)c1.
What is the InChIKey of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?
The InChIKey is ZICIBPUKZSDXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O3S2/c1-25-15-7-13(8-16(9-15)26-2)10-27-11-14-12-28-20(22-14)23-19(24)17-5-3-4-6-18(17)21/h3-9,12H,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide?
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide has a molecular weight of 526.42 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide is sourced from PubChem (CID 16850229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).