5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran

C37H38ClN3O2S — CID 157499249

IUPAC5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(C)O2.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)cc2c1.Cc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H12O.C10H10O.C9H10N2.C8H6ClNS/c2*1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5/h3-5,8H,6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);2-4H,1H3
InChIKeyBYFAJFBQJWEFHV-UHFFFAOYSA-N
MW624.25 g/mol
LogP10.81
Rot. Bonds

About 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran

5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran (PubChem CID 157499249) has the molecular formula C37H38ClN3O2S and a molecular weight of 624.25 g/mol. Its IUPAC name is 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran
PubChem CID157499249
Molecular FormulaC37H38ClN3O2S
Molecular Weight624.25 g/mol
Exact Mass623.24
IUPAC Name5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(C)O2.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)cc2c1.Cc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H12O.C10H10O.C9H10N2.C8H6ClNS/c2*1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5/h3-5,8H,6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);2-4H,1H3
InChIKeyBYFAJFBQJWEFHV-UHFFFAOYSA-N
XLogP10.81
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.25
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828804
2-(1-benzofuran-5-yl)-6-(1-benzothiophen-2-yl)-1H-benzimidazole
CID 135224702
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-1,3-benzothiazole
CID 141151485
5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;6-methyl-2-(2-methylpropyl)-1,3-benzothiazole;7-methyl-2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-1H-benzimidazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 157107581
5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane
CID 157412585
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;2,6-dimethylnaphthalene;2,6-dimethylquinoline;6-fluoro-2,5-dimethyl-1-benzofuran;6-fluoro-2,5-dimethyl-1,3-benzothiazole
CID 157718745
6-chloro-2-methyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;2,6-dimethylnaphthalene;2,6-dimethylquinoline;6-fluoro-2,5-dimethyl-1-benzofuran;6-fluoro-2,5-dimethyl-1,3-benzothiazole
CID 158033089
1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;ethane;2-methyl-1,3-benzothiazole;2,3,3-trimethyl-2H-1-benzofuran
CID 158161375
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran
CID 158251982
5-chloro-2,6-dimethyl-1-benzofuran;5-chloro-2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;2,6-dimethylnaphthalene;2,6-dimethylquinoline;methane
CID 158371572
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;2,6-dimethylnaphthalene;2,6-dimethylquinoline;6-fluoro-2,5-dimethyl-1-benzofuran;6-fluoro-2,5-dimethyl-1,3-benzothiazole;methane
CID 158455137
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane
CID 158761346

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran (CID 157499249) is 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran is Cc1ccc2c(c1)CC(C)O2.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)cc2c1.Cc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran?
The InChIKey is BYFAJFBQJWEFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C10H10O.C9H10N2.C8H6ClNS/c2*1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5/h3-5,8H,6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);2-4H,1H3.
What are the key properties of 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran?
5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran has a molecular weight of 624.25 g/mol, XLogP of 10.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 157499249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).