2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone

C26H22N4OS2 — CID 3655740

IUPAC2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCc1cccc(Nc2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)c1C
InChIInChI=1S/C26H22N4OS2/c1-16-9-8-14-21(17(16)2)28-25-29-30-26(33-25)32-24(18-10-4-3-5-11-18)23(31)20-15-27-22-13-7-6-12-19(20)22/h3-15,24,27H,1-2H3,(H,28,29)
InChIKeyPBZYCVCWYNLWDP-UHFFFAOYSA-N
MW470.62 g/mol
LogP7.10
Rot. Bonds7

About 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 3655740) has the molecular formula C26H22N4OS2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID3655740
Molecular FormulaC26H22N4OS2
Molecular Weight470.62 g/mol
Exact Mass470.12
IUPAC Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCc1cccc(Nc2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)c1C
InChIInChI=1S/C26H22N4OS2/c1-16-9-8-14-21(17(16)2)28-25-29-30-26(33-25)32-24(18-10-4-3-5-11-18)23(31)20-15-27-22-13-7-6-12-19(20)22/h3-15,24,27H,1-2H3,(H,28,29)
InChIKeyPBZYCVCWYNLWDP-UHFFFAOYSA-N
XLogP7.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone with MolForge

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Related Compounds

(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9220727
1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4006315
2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 40789603
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 24519322
N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 5009446
1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809834
2-[[5-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883474
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 46639790
N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 3937862
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 17476258
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone (CID 3655740) is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone is Cc1cccc(Nc2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)s2)c1C.
What is the InChIKey of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is PBZYCVCWYNLWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS2/c1-16-9-8-14-21(17(16)2)28-25-29-30-26(33-25)32-24(18-10-4-3-5-11-18)23(31)20-15-27-22-13-7-6-12-19(20)22/h3-15,24,27H,1-2H3,(H,28,29).
What are the key properties of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 470.62 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 3655740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).