(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C13H12N4O3S — CID 107642899

IUPAC(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCc1nnc(NC(=O)c2cncc(/C=C/C(=O)O)c2)s1
InChIInChI=1S/C13H12N4O3S/c1-2-10-16-17-13(21-10)15-12(20)9-5-8(6-14-7-9)3-4-11(18)19/h3-7H,2H2,1H3,(H,18,19)(H,15,17,20)/b4-3+
InChIKeyDXILMMOZRNKXRF-ONEGZZNKSA-N
MW304.33 g/mol
LogP1.85
Rot. Bonds5

About (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107642899) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107642899
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCc1nnc(NC(=O)c2cncc(/C=C/C(=O)O)c2)s1
InChIInChI=1S/C13H12N4O3S/c1-2-10-16-17-13(21-10)15-12(20)9-5-8(6-14-7-9)3-4-11(18)19/h3-7H,2H2,1H3,(H,18,19)(H,15,17,20)/b4-3+
InChIKeyDXILMMOZRNKXRF-ONEGZZNKSA-N
XLogP1.85
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.85
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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-ethynylpyridine-3-carboxamide
CID 100657762
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
(E)-3-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107642904
3-[5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909035
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 18075084
(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
CID 39147379
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415115
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 743085

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107642899) is (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CCc1nnc(NC(=O)c2cncc(/C=C/C(=O)O)c2)s1.
What is the InChIKey of (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DXILMMOZRNKXRF-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-2-10-16-17-13(21-10)15-12(20)9-5-8(6-14-7-9)3-4-11(18)19/h3-7H,2H2,1H3,(H,18,19)(H,15,17,20)/b4-3+.
What are the key properties of (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 304.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107642899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).