5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one

C21H15N3O3S2 — CID 57254084

IUPAC5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one
SMILESNc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1
InChIInChI=1S/C21H15N3O3S2/c22-14-6-4-13(5-7-14)21(26)16(11-15-2-1-9-28-15)19(20(25)27-21)12-3-8-17-18(10-12)24-29-23-17/h1-10,26H,11,22H2
InChIKeyZLBZAKDTWARVMP-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.73
Rot. Bonds4

About 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one

5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one (PubChem CID 57254084) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one
PubChem CID57254084
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one
SMILESNc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1
InChIInChI=1S/C21H15N3O3S2/c22-14-6-4-13(5-7-14)21(26)16(11-15-2-1-9-28-15)19(20(25)27-21)12-3-8-17-18(10-12)24-29-23-17/h1-10,26H,11,22H2
InChIKeyZLBZAKDTWARVMP-UHFFFAOYSA-N
XLogP3.73
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
The IUPAC name of 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one (CID 57254084) is 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one.
What is the SMILES notation for 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
The canonical SMILES for 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one is Nc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1.
What is the InChIKey of 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
The InChIKey is ZLBZAKDTWARVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c22-14-6-4-13(5-7-14)21(26)16(11-15-2-1-9-28-15)19(20(25)27-21)12-3-8-17-18(10-12)24-29-23-17/h1-10,26H,11,22H2.
What are the key properties of 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one has a molecular weight of 421.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one is sourced from PubChem (CID 57254084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).