benzyl 2-iodo-1,3-thiazole-4-carboxylate

C11H8INO2S — CID 167095055

IUPACbenzyl 2-iodo-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1csc(I)n1
InChIInChI=1S/C11H8INO2S/c12-11-13-9(7-16-11)10(14)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyKRBXORAQWOARGG-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.10
Rot. Bonds3

About benzyl 2-iodo-1,3-thiazole-4-carboxylate

benzyl 2-iodo-1,3-thiazole-4-carboxylate (PubChem CID 167095055) has the molecular formula C11H8INO2S and a molecular weight of 345.16 g/mol. Its IUPAC name is benzyl 2-iodo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-iodo-1,3-thiazole-4-carboxylate
PubChem CID167095055
Molecular FormulaC11H8INO2S
Molecular Weight345.16 g/mol
Exact Mass344.93
IUPAC Namebenzyl 2-iodo-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1csc(I)n1
InChIInChI=1S/C11H8INO2S/c12-11-13-9(7-16-11)10(14)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyKRBXORAQWOARGG-UHFFFAOYSA-N
XLogP3.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 55704837
benzyl benzoate
CID 2345
dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate
CID 134286326
benzyl 1-iodotriazole-4-carboxylate
CID 155038216
(3-methoxyphenyl)methyl 2-amino-1,3-thiazole-4-carboxylate
CID 175547229
benzyl 4-iodonaphthalene-1-carboxylate
CID 138644772
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
CID 139714453
3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66380535
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972

Frequently Asked Questions

What is the IUPAC name of benzyl 2-iodo-1,3-thiazole-4-carboxylate?
The IUPAC name of benzyl 2-iodo-1,3-thiazole-4-carboxylate (CID 167095055) is benzyl 2-iodo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for benzyl 2-iodo-1,3-thiazole-4-carboxylate?
The canonical SMILES for benzyl 2-iodo-1,3-thiazole-4-carboxylate is O=C(OCc1ccccc1)c1csc(I)n1.
What is the InChIKey of benzyl 2-iodo-1,3-thiazole-4-carboxylate?
The InChIKey is KRBXORAQWOARGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO2S/c12-11-13-9(7-16-11)10(14)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of benzyl 2-iodo-1,3-thiazole-4-carboxylate?
benzyl 2-iodo-1,3-thiazole-4-carboxylate has a molecular weight of 345.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-iodo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167095055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).