2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

C21H20N4O5S2 — CID 23967481

IUPAC2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESCCOc1ccc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
InChIInChI=1S/C21H20N4O5S2/c1-3-30-14-10-8-13(9-11-14)22-17(26)12(2)31-21-25-24-20(32-21)23-18(27)15-6-4-5-7-16(15)19(28)29/h4-12H,3H2,1-2H3,(H,22,26)(H,28,29)(H,23,24,27)
InChIKeyBBCPFWJSIMGVJV-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.01
Rot. Bonds9

About 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 23967481) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
PubChem CID23967481
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC Name2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESCCOc1ccc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
InChIInChI=1S/C21H20N4O5S2/c1-3-30-14-10-8-13(9-11-14)22-17(26)12(2)31-21-25-24-20(32-21)23-18(27)15-6-4-5-7-16(15)19(28)29/h4-12H,3H2,1-2H3,(H,22,26)(H,28,29)(H,23,24,27)
InChIKeyBBCPFWJSIMGVJV-UHFFFAOYSA-N
XLogP4.01
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972836
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972846
2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4985892
2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785382
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2179524
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (CID 23967481) is 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is CCOc1ccc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1.
What is the InChIKey of 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is BBCPFWJSIMGVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c1-3-30-14-10-8-13(9-11-14)22-17(26)12(2)31-21-25-24-20(32-21)23-18(27)15-6-4-5-7-16(15)19(28)29/h4-12H,3H2,1-2H3,(H,22,26)(H,28,29)(H,23,24,27).
What are the key properties of 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 472.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 23967481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).