[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate

C20H17IN2O3S — CID 16522241

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(I)c2)cs1
InChIInChI=1S/C20H17IN2O3S/c1-13-5-3-8-18(9-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-4-7-16(21)10-15/h3-10,12H,11H2,1-2H3
InChIKeyBBCOCJPIONORRC-UHFFFAOYSA-N
MW492.34 g/mol
LogP5.10
Rot. Bonds5

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate (PubChem CID 16522241) has the molecular formula C20H17IN2O3S and a molecular weight of 492.34 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
PubChem CID16522241
Molecular FormulaC20H17IN2O3S
Molecular Weight492.34 g/mol
Exact Mass492.00
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(I)c2)cs1
InChIInChI=1S/C20H17IN2O3S/c1-13-5-3-8-18(9-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-4-7-16(21)10-15/h3-10,12H,11H2,1-2H3
InChIKeyBBCOCJPIONORRC-UHFFFAOYSA-N
XLogP5.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-yloxybenzoate
CID 16502918
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
N-[4-[(4-benzoylphenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16611293
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528480
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 7704963

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate (CID 16522241) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(I)c2)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate?
The InChIKey is BBCOCJPIONORRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN2O3S/c1-13-5-3-8-18(9-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-4-7-16(21)10-15/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate has a molecular weight of 492.34 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate is sourced from PubChem (CID 16522241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).