5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole

C14H12ClFIN3S — CID 66093646

IUPAC5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(Cn2c(C(C)Cl)nc3cc(I)c(F)cc32)s1
InChIInChI=1S/C14H12ClFIN3S/c1-7(15)14-19-12-4-11(17)10(16)3-13(12)20(14)6-9-5-18-8(2)21-9/h3-5,7H,6H2,1-2H3
InChIKeyUEAMCQDDJHJUIL-UHFFFAOYSA-N
MW435.69 g/mol
LogP4.89
Rot. Bonds3

About 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole

5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 66093646) has the molecular formula C14H12ClFIN3S and a molecular weight of 435.69 g/mol. Its IUPAC name is 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID66093646
Molecular FormulaC14H12ClFIN3S
Molecular Weight435.69 g/mol
Exact Mass434.95
IUPAC Name5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(Cn2c(C(C)Cl)nc3cc(I)c(F)cc32)s1
InChIInChI=1S/C14H12ClFIN3S/c1-7(15)14-19-12-4-11(17)10(16)3-13(12)20(14)6-9-5-18-8(2)21-9/h3-5,7H,6H2,1-2H3
InChIKeyUEAMCQDDJHJUIL-UHFFFAOYSA-N
XLogP4.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.69
LogP ≤ 54.89
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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Related Compounds

5-[[2-(1-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 79292805
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
CID 66100016
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
CID 66101591
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333
6-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazol-2-amine
CID 116738217
3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278764
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole
CID 66112200
2-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375787
5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 66112587
2-(1-chloroethyl)-5-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 62056937

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (CID 66093646) is 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1ncc(Cn2c(C(C)Cl)nc3cc(I)c(F)cc32)s1.
What is the InChIKey of 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is UEAMCQDDJHJUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFIN3S/c1-7(15)14-19-12-4-11(17)10(16)3-13(12)20(14)6-9-5-18-8(2)21-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 435.69 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 66093646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).