2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole

C14H13ClIN3S — CID 66082268

IUPAC2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C(C)c1nccs1
InChIInChI=1S/C14H13ClIN3S/c1-8(15)13-18-11-7-10(16)3-4-12(11)19(13)9(2)14-17-5-6-20-14/h3-9H,1-2H3
InChIKeyZTWWUUSFCUZBQT-UHFFFAOYSA-N
MW417.70 g/mol
LogP5.01
Rot. Bonds3

About 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole

2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole (PubChem CID 66082268) has the molecular formula C14H13ClIN3S and a molecular weight of 417.70 g/mol. Its IUPAC name is 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
PubChem CID66082268
Molecular FormulaC14H13ClIN3S
Molecular Weight417.70 g/mol
Exact Mass416.96
IUPAC Name2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C(C)c1nccs1
InChIInChI=1S/C14H13ClIN3S/c1-8(15)13-18-11-7-10(16)3-4-12(11)19(13)9(2)14-17-5-6-20-14/h3-9H,1-2H3
InChIKeyZTWWUUSFCUZBQT-UHFFFAOYSA-N
XLogP5.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 55.01
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-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole (CID 66082268) is 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole is CC(Cl)c1nc2cc(I)ccc2n1C(C)c1nccs1.
What is the InChIKey of 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
The InChIKey is ZTWWUUSFCUZBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClIN3S/c1-8(15)13-18-11-7-10(16)3-4-12(11)19(13)9(2)14-17-5-6-20-14/h3-9H,1-2H3.
What are the key properties of 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole has a molecular weight of 417.70 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 66082268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).