(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C11H8N4O3S — CID 114913989

IUPAC(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnccc1C(=O)Nc1cnns1
InChIInChI=1S/C11H8N4O3S/c16-10(17)2-1-7-5-12-4-3-8(7)11(18)14-9-6-13-15-19-9/h1-6H,(H,14,18)(H,16,17)/b2-1+
InChIKeyQSIBUTUMNWVRNE-OWOJBTEDSA-N
MW276.28 g/mol
LogP1.28
Rot. Bonds4

About (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 114913989) has the molecular formula C11H8N4O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID114913989
Molecular FormulaC11H8N4O3S
Molecular Weight276.28 g/mol
Exact Mass276.03
IUPAC Name(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnccc1C(=O)Nc1cnns1
InChIInChI=1S/C11H8N4O3S/c16-10(17)2-1-7-5-12-4-3-8(7)11(18)14-9-6-13-15-19-9/h1-6H,(H,14,18)(H,16,17)/b2-1+
InChIKeyQSIBUTUMNWVRNE-OWOJBTEDSA-N
XLogP1.28
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135373
(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 114913075
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
3-hydroxy-2-methyl-N-(thiadiazol-5-yl)benzamide
CID 114912815
2,3-difluoro-N-(thiadiazol-5-yl)pyridine-4-carboxamide
CID 105381676
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 77069484
3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135005
4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
CID 131232837

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 114913989) is (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnccc1C(=O)Nc1cnns1.
What is the InChIKey of (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QSIBUTUMNWVRNE-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H8N4O3S/c16-10(17)2-1-7-5-12-4-3-8(7)11(18)14-9-6-13-15-19-9/h1-6H,(H,14,18)(H,16,17)/b2-1+.
What are the key properties of (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114913989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).