2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid

C14H14Cl2N2O2S — CID 106188602

IUPAC2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)=CCn1c(SCC(=O)O)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H14Cl2N2O2S/c1-8(2)3-4-18-12-6-10(16)9(15)5-11(12)17-14(18)21-7-13(19)20/h3,5-6H,4,7H2,1-2H3,(H,19,20)
InChIKeyZJVURSWOQTYENR-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.49
Rot. Bonds5

About 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106188602) has the molecular formula C14H14Cl2N2O2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106188602
Molecular FormulaC14H14Cl2N2O2S
Molecular Weight345.25 g/mol
Exact Mass344.02
IUPAC Name2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)=CCn1c(SCC(=O)O)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H14Cl2N2O2S/c1-8(2)3-4-18-12-6-10(16)9(15)5-11(12)17-14(18)21-7-13(19)20/h3,5-6H,4,7H2,1-2H3,(H,19,20)
InChIKeyZJVURSWOQTYENR-UHFFFAOYSA-N
XLogP4.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-(5-chloro-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66111818
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66111040
2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66088036
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
CID 103592589
2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106188558
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid (CID 106188602) is 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)=CCn1c(SCC(=O)O)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is ZJVURSWOQTYENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2S/c1-8(2)3-4-18-12-6-10(16)9(15)5-11(12)17-14(18)21-7-13(19)20/h3,5-6H,4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 345.25 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106188602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).