(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid

C13H14N4O3S — CID 39147379

IUPAC(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCCc1nnc(NC(=O)Cn2cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C13H14N4O3S/c1-2-11-15-16-13(21-11)14-10(18)8-17-7-3-4-9(17)5-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)(H,14,16,18)/b6-5+
InChIKeyBRFMNLOBEMHHJI-AATRIKPKSA-N
MW306.35 g/mol
LogP1.64
Rot. Bonds6

About (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 39147379) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID39147379
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCCc1nnc(NC(=O)Cn2cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C13H14N4O3S/c1-2-11-15-16-13(21-11)14-10(18)8-17-7-3-4-9(17)5-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)(H,14,16,18)/b6-5+
InChIKeyBRFMNLOBEMHHJI-AATRIKPKSA-N
XLogP1.64
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.64
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

1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107642753
(E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid
CID 82030801
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2524121
(E)-3-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107642904
(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107642899
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419754
2-anilino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 103607106
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9192625
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 4549395
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-piperidin-1-ylacetamide
CID 787680
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 110024954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid (CID 39147379) is (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid is CCc1nnc(NC(=O)Cn2cccc2/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is BRFMNLOBEMHHJI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-11-15-16-13(21-11)14-10(18)8-17-7-3-4-9(17)5-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)(H,14,16,18)/b6-5+.
What are the key properties of (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39147379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).