2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C22H19N5O3S2 — CID 135558773

IUPAC2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C22H19N5O3S2/c28-21-16-6-2-4-8-19(16)32(29,30)26(21)11-12-31-22-25-24-20(27(22)14-9-10-14)17-13-23-18-7-3-1-5-15(17)18/h1-8,13-14,23H,9-12H2
InChIKeyHAUBQFIFGBSXNP-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.70
Rot. Bonds6

About 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 135558773) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID135558773
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Name2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C22H19N5O3S2/c28-21-16-6-2-4-8-19(16)32(29,30)26(21)11-12-31-22-25-24-20(27(22)14-9-10-14)17-13-23-18-7-3-1-5-15(17)18/h1-8,13-14,23H,9-12H2
InChIKeyHAUBQFIFGBSXNP-UHFFFAOYSA-N
XLogP3.70
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724592
4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 135680817
N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135957919
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 135623366
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
3-[4-cyclopropyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724695
3-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 135623390
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8724199

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 135558773) is 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1.
What is the InChIKey of 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is HAUBQFIFGBSXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c28-21-16-6-2-4-8-19(16)32(29,30)26(21)11-12-31-22-25-24-20(27(22)14-9-10-14)17-13-23-18-7-3-1-5-15(17)18/h1-8,13-14,23H,9-12H2.
What are the key properties of 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 465.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 135558773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).