2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole

C7H7ClINO2S — CID 130541866

IUPAC2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole
SMILESClCC1COC(c2ncc(I)s2)O1
InChIInChI=1S/C7H7ClINO2S/c8-1-4-3-11-7(12-4)6-10-2-5(9)13-6/h2,4,7H,1,3H2
InChIKeyVUAPIEZYWRDDOR-UHFFFAOYSA-N
MW331.56 g/mol
LogP2.40
Rot. Bonds2

About 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole

2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole (PubChem CID 130541866) has the molecular formula C7H7ClINO2S and a molecular weight of 331.56 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole
PubChem CID130541866
Molecular FormulaC7H7ClINO2S
Molecular Weight331.56 g/mol
Exact Mass330.89
IUPAC Name2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole
SMILESClCC1COC(c2ncc(I)s2)O1
InChIInChI=1S/C7H7ClINO2S/c8-1-4-3-11-7(12-4)6-10-2-5(9)13-6/h2,4,7H,1,3H2
InChIKeyVUAPIEZYWRDDOR-UHFFFAOYSA-N
XLogP2.40
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole?
The IUPAC name of 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole (CID 130541866) is 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole is ClCC1COC(c2ncc(I)s2)O1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole?
The InChIKey is VUAPIEZYWRDDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClINO2S/c8-1-4-3-11-7(12-4)6-10-2-5(9)13-6/h2,4,7H,1,3H2.
What are the key properties of 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole?
2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole has a molecular weight of 331.56 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-5-iodo-1,3-thiazole is sourced from PubChem (CID 130541866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).