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

C10H13N3O3S — CID 24836004

IUPAC(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)Cc1nnc(NC(=O)/C=C\C(=O)O)s1
InChIInChI=1S/C10H13N3O3S/c1-6(2)5-8-12-13-10(17-8)11-7(14)3-4-9(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)(H,11,13,14)/b4-3-
InChIKeyHEKBKHIGDHPWRS-ARJAWSKDSA-N
MW255.30 g/mol
LogP1.32
Rot. Bonds5

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

(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 24836004) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID24836004
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)Cc1nnc(NC(=O)/C=C\C(=O)O)s1
InChIInChI=1S/C10H13N3O3S/c1-6(2)5-8-12-13-10(17-8)11-7(14)3-4-9(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)(H,11,13,14)/b4-3-
InChIKeyHEKBKHIGDHPWRS-ARJAWSKDSA-N
XLogP1.32
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.32
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

(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 84560253
2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 82226521
(E)-3-(4-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19164261
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
(E)-3-(5-methylfuran-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17448939
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 103601483
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516
3-chloro-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106260360
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 106262182
2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 47097701

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid (CID 24836004) is (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid is CC(C)Cc1nnc(NC(=O)/C=C\C(=O)O)s1.
What is the InChIKey of (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HEKBKHIGDHPWRS-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-6(2)5-8-12-13-10(17-8)11-7(14)3-4-9(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)(H,11,13,14)/b4-3-.
What are the key properties of (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 255.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 24836004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).