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

C19H15N3O5S — CID 123361793

IUPAC[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCOc1ccc(-c2c(C(=O)c3ccc(C)o3)c(O)c(O)n2-c2nncs2)cc1
InChIInChI=1S/C19H15N3O5S/c1-10-3-8-13(27-10)16(23)14-15(11-4-6-12(26-2)7-5-11)22(18(25)17(14)24)19-21-20-9-28-19/h3-9,24-25H,1-2H3
InChIKeyDMDNWACBXKNWQO-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.55
Rot. Bonds5

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

[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123361793) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
PubChem CID123361793
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCOc1ccc(-c2c(C(=O)c3ccc(C)o3)c(O)c(O)n2-c2nncs2)cc1
InChIInChI=1S/C19H15N3O5S/c1-10-3-8-13(27-10)16(23)14-15(11-4-6-12(26-2)7-5-11)22(18(25)17(14)24)19-21-20-9-28-19/h3-9,24-25H,1-2H3
InChIKeyDMDNWACBXKNWQO-UHFFFAOYSA-N
XLogP3.55
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123361793) is [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is COc1ccc(-c2c(C(=O)c3ccc(C)o3)c(O)c(O)n2-c2nncs2)cc1.
What is the InChIKey of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is DMDNWACBXKNWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-10-3-8-13(27-10)16(23)14-15(11-4-6-12(26-2)7-5-11)22(18(25)17(14)24)19-21-20-9-28-19/h3-9,24-25H,1-2H3.
What are the key properties of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 397.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123361793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).