methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate

C22H21N5O4S2 — CID 135925538

IUPACmethyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate
SMILESCCOc1ccccc1Nc1nnc(SC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C22H21N5O4S2/c1-3-31-17-11-7-6-10-15(17)25-21-26-27-22(33-21)32-12-16(28)18(20(29)30-2)19-23-13-8-4-5-9-14(13)24-19/h4-11,28H,3,12H2,1-2H3,(H,23,24)(H,25,26)/b18-16+
InChIKeyFDSLHAOAVBNZPR-FBMGVBCBSA-N
MW483.58 g/mol
LogP4.79
Rot. Bonds9

About methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate (PubChem CID 135925538) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate
PubChem CID135925538
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate
SMILESCCOc1ccccc1Nc1nnc(SC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C22H21N5O4S2/c1-3-31-17-11-7-6-10-15(17)25-21-26-27-22(33-21)32-12-16(28)18(20(29)30-2)19-23-13-8-4-5-9-14(13)24-19/h4-11,28H,3,12H2,1-2H3,(H,23,24)(H,25,26)/b18-16+
InChIKeyFDSLHAOAVBNZPR-FBMGVBCBSA-N
XLogP4.79
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 4636975
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2078966
2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 3876739
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135909004
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696395
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4556698

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate (CID 135925538) is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate is CCOc1ccccc1Nc1nnc(SC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)s1.
What is the InChIKey of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate?
The InChIKey is FDSLHAOAVBNZPR-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-3-31-17-11-7-6-10-15(17)25-21-26-27-22(33-21)32-12-16(28)18(20(29)30-2)19-23-13-8-4-5-9-14(13)24-19/h4-11,28H,3,12H2,1-2H3,(H,23,24)(H,25,26)/b18-16+.
What are the key properties of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate?
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate has a molecular weight of 483.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135925538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).