methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate

C16H12Cl2N2O2S — CID 69454734

IUPACmethyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C16H12Cl2N2O2S/c1-22-15(21)10-5-3-2-4-9(10)8-23-16-19-13-6-11(17)12(18)7-14(13)20-16/h2-7H,8H2,1H3,(H,19,20)
InChIKeyRVJALMBTTJQOKN-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.95
Rot. Bonds4

About methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate

methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 69454734) has the molecular formula C16H12Cl2N2O2S and a molecular weight of 367.26 g/mol. Its IUPAC name is methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
PubChem CID69454734
Molecular FormulaC16H12Cl2N2O2S
Molecular Weight367.26 g/mol
Exact Mass366.00
IUPAC Namemethyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C16H12Cl2N2O2S/c1-22-15(21)10-5-3-2-4-9(10)8-23-16-19-13-6-11(17)12(18)7-14(13)20-16/h2-7H,8H2,1H3,(H,19,20)
InChIKeyRVJALMBTTJQOKN-UHFFFAOYSA-N
XLogP4.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
5,6-dichloro-2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 101040135
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 69457914
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 51144196
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
CID 60520349
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 6-chloro-2-[2-(1,2-dihydroimidazol-3-yl)ethylsulfanyl]-1H-benzimidazole-5-carboxylate
CID 86341772
2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole
CID 14234978
methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 139827996

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate (CID 69454734) is methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is RVJALMBTTJQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2S/c1-22-15(21)10-5-3-2-4-9(10)8-23-16-19-13-6-11(17)12(18)7-14(13)20-16/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate?
methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 367.26 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 69454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).