2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C13H14FIN2O3S — CID 66099794

IUPAC2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H14FIN2O3S/c1-7(5-20-2)17-11-3-8(14)9(15)4-10(11)16-13(17)21-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyPLVKVNRESGKBCO-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.16
Rot. Bonds6

About 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66099794) has the molecular formula C13H14FIN2O3S and a molecular weight of 424.24 g/mol. Its IUPAC name is 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID66099794
Molecular FormulaC13H14FIN2O3S
Molecular Weight424.24 g/mol
Exact Mass423.98
IUPAC Name2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H14FIN2O3S/c1-7(5-20-2)17-11-3-8(14)9(15)4-10(11)16-13(17)21-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyPLVKVNRESGKBCO-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661278
2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347300
2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81138146
2-[6-bromo-3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79306116
2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66100974
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-[1-(1-methoxy-3-methylbutan-2-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79274594

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 66099794) is 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is COCC(C)n1c(SCC(=O)O)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PLVKVNRESGKBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIN2O3S/c1-7(5-20-2)17-11-3-8(14)9(15)4-10(11)16-13(17)21-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 424.24 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66099794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).