4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C10H13N3O3S — CID 107641479

IUPAC4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1nnc(NC(=O)C(C)=C(C)C(=O)O)s1
InChIInChI=1S/C10H13N3O3S/c1-4-7-12-13-10(17-7)11-8(14)5(2)6(3)9(15)16/h4H2,1-3H3,(H,15,16)(H,11,13,14)
InChIKeyAZEGBNHYWTZJEH-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.46
Rot. Bonds4

About 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 107641479) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID107641479
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1nnc(NC(=O)C(C)=C(C)C(=O)O)s1
InChIInChI=1S/C10H13N3O3S/c1-4-7-12-13-10(17-7)11-8(14)5(2)6(3)9(15)16/h4H2,1-3H3,(H,15,16)(H,11,13,14)
InChIKeyAZEGBNHYWTZJEH-UHFFFAOYSA-N
XLogP1.46
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-hydrazinyl-2-sulfanylideneacetamide
CID 172909172
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 692810
2-methylpropyl N-(5-ethyl-1,3,4-thiadiazol-2-yl)carbamate
CID 18877667
2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetic acid
CID 56920152
trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753029
N-[5-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2008219
6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4531585
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,3,3-tetrafluoropropanamide
CID 103733154
N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 47205516
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylamino)propanamide
CID 107641879
N-[5-[2-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2039486
2-[[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]acetyl]amino]acetic acid
CID 107642562

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 107641479) is 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCc1nnc(NC(=O)C(C)=C(C)C(=O)O)s1.
What is the InChIKey of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is AZEGBNHYWTZJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-4-7-12-13-10(17-7)11-8(14)5(2)6(3)9(15)16/h4H2,1-3H3,(H,15,16)(H,11,13,14).
What are the key properties of 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 255.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 107641479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).