2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone

C21H18N4OS2 — CID 46644068

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2nc3ccccc3[nH]2)cs1
InChIInChI=1S/C21H18N4OS2/c1-13-22-18(11-27-13)14-6-7-19-15(10-14)8-9-25(19)20(26)12-28-21-23-16-4-2-3-5-17(16)24-21/h2-7,10-11H,8-9,12H2,1H3,(H,23,24)
InChIKeyLWNCGLZHIBPARA-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.68
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 46644068) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID46644068
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2nc3ccccc3[nH]2)cs1
InChIInChI=1S/C21H18N4OS2/c1-13-22-18(11-27-13)14-6-7-19-15(10-14)8-9-25(19)20(26)12-28-21-23-16-4-2-3-5-17(16)24-21/h2-7,10-11H,8-9,12H2,1H3,(H,23,24)
InChIKeyLWNCGLZHIBPARA-UHFFFAOYSA-N
XLogP4.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18280412
3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 33346804
1H-indazol-3-yl-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 53179833
3-cyclopentyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]propan-1-one
CID 18270362
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18206501
2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46644066
3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 25477722
1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-cyclopentyl-2,3-dihydroindole-5-sulfonamide
CID 43853375
(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 33322384
N,N-diethyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]piperazine-1-carboxamide
CID 37194992
2-(3-methoxyphenyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 27899486
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 18193397

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone (CID 46644068) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone is Cc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2nc3ccccc3[nH]2)cs1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is LWNCGLZHIBPARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-22-18(11-27-13)14-6-7-19-15(10-14)8-9-25(19)20(26)12-28-21-23-16-4-2-3-5-17(16)24-21/h2-7,10-11H,8-9,12H2,1H3,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 406.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 46644068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).