2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H23N5O4S2 — CID 3876739

IUPAC2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1
InChIInChI=1S/C23H23N5O4S2/c1-2-32-19-10-6-5-9-17(19)26-22-27-28-23(34-22)33-13-20(29)25-18(21(30)31)11-14-12-24-16-8-4-3-7-15(14)16/h3-10,12,18,24H,2,11,13H2,1H3,(H,25,29)(H,26,27)(H,30,31)
InChIKeyAJVBSYYKSZSMCW-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.07
Rot. Bonds11

About 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3876739) has the molecular formula C23H23N5O4S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3876739
Molecular FormulaC23H23N5O4S2
Molecular Weight497.60 g/mol
Exact Mass497.12
IUPAC Name2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1
InChIInChI=1S/C23H23N5O4S2/c1-2-32-19-10-6-5-9-17(19)26-22-27-28-23(34-22)33-13-20(29)25-18(21(30)31)11-14-12-24-16-8-4-3-7-15(14)16/h3-10,12,18,24H,2,11,13H2,1H3,(H,25,29)(H,26,27)(H,30,31)
InChIKeyAJVBSYYKSZSMCW-UHFFFAOYSA-N
XLogP4.07
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18201364
1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809834
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336970
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45390554
(2S)-2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521473
(2S)-3-(1H-indol-3-yl)-2-[[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51521085
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 39968435
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135925538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 3876739) is 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCOc1ccccc1Nc1nnc(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1.
What is the InChIKey of 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AJVBSYYKSZSMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S2/c1-2-32-19-10-6-5-9-17(19)26-22-27-28-23(34-22)33-13-20(29)25-18(21(30)31)11-14-12-24-16-8-4-3-7-15(14)16/h3-10,12,18,24H,2,11,13H2,1H3,(H,25,29)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 497.60 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3876739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).