2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C19H20N4O2S3 — CID 4820977

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H20N4O2S3/c1-4-23-16-10-9-13(28(24,25)22(2)3)11-15(16)20-18(23)12-26-19-21-14-7-5-6-8-17(14)27-19/h5-11H,4,12H2,1-3H3
InChIKeyWAMVDTNRDPLBCB-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.21
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 4820977) has the molecular formula C19H20N4O2S3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID4820977
Molecular FormulaC19H20N4O2S3
Molecular Weight432.60 g/mol
Exact Mass432.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H20N4O2S3/c1-4-23-16-10-9-13(28(24,25)22(2)3)11-15(16)20-18(23)12-26-19-21-14-7-5-6-8-17(14)27-19/h5-11H,4,12H2,1-3H3
InChIKeyWAMVDTNRDPLBCB-UHFFFAOYSA-N
XLogP4.21
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875659
1-ethyl-N,N-dimethyl-2-(quinolin-4-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 56583559
1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 4804937
1-ethyl-N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 24618579
2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 41169559
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17420641
1-ethyl-N,N-dimethyl-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
CID 16611705
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 55531803
1-ethyl-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17412948
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
CID 8818959
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 24652914
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875935

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 4820977) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CSc2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is WAMVDTNRDPLBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S3/c1-4-23-16-10-9-13(28(24,25)22(2)3)11-15(16)20-18(23)12-26-19-21-14-7-5-6-8-17(14)27-19/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 432.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 4820977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).