[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C20H17N3O5S — CID 123545964

IUPAC[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCCc1nnc(-n2c(O)c(O)c(C(=O)c3ccc(C)o3)c2-c2ccc(O)cc2)s1
InChIInChI=1S/C20H17N3O5S/c1-3-14-21-22-20(29-14)23-16(11-5-7-12(24)8-6-11)15(18(26)19(23)27)17(25)13-9-4-10(2)28-13/h4-9,24,26-27H,3H2,1-2H3
InChIKeyQJOFWVKWRFJBQY-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.81
Rot. Bonds5

About [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123545964) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
PubChem CID123545964
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCCc1nnc(-n2c(O)c(O)c(C(=O)c3ccc(C)o3)c2-c2ccc(O)cc2)s1
InChIInChI=1S/C20H17N3O5S/c1-3-14-21-22-20(29-14)23-16(11-5-7-12(24)8-6-11)15(18(26)19(23)27)17(25)13-9-4-10(2)28-13/h4-9,24,26-27H,3H2,1-2H3
InChIKeyQJOFWVKWRFJBQY-UHFFFAOYSA-N
XLogP3.81
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123545964) is [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is CCc1nnc(-n2c(O)c(O)c(C(=O)c3ccc(C)o3)c2-c2ccc(O)cc2)s1.
What is the InChIKey of [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is QJOFWVKWRFJBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-3-14-21-22-20(29-14)23-16(11-5-7-12(24)8-6-11)15(18(26)19(23)27)17(25)13-9-4-10(2)28-13/h4-9,24,26-27H,3H2,1-2H3.
What are the key properties of [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 411.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dihydroxy-2-(4-hydroxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123545964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).