2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid

C24H19FN2O4S2 — CID 56974300

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
SMILESCC(C)Oc1ccc(C(=O)C(Cc2ccsc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H19FN2O4S2/c1-13(2)31-21-6-4-16(10-18(21)25)23(28)17(9-14-7-8-32-12-14)22(24(29)30)15-3-5-19-20(11-15)27-33-26-19/h3-8,10-13H,9H2,1-2H3,(H,29,30)
InChIKeyQRDIQSCHCMNMAY-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.64
Rot. Bonds8

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid (PubChem CID 56974300) has the molecular formula C24H19FN2O4S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
PubChem CID56974300
Molecular FormulaC24H19FN2O4S2
Molecular Weight482.56 g/mol
Exact Mass482.08
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
SMILESCC(C)Oc1ccc(C(=O)C(Cc2ccsc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H19FN2O4S2/c1-13(2)31-21-6-4-16(10-18(21)25)23(28)17(9-14-7-8-32-12-14)22(24(29)30)15-3-5-19-20(11-15)27-33-26-19/h3-8,10-13H,9H2,1-2H3,(H,29,30)
InChIKeyQRDIQSCHCMNMAY-UHFFFAOYSA-N
XLogP5.64
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid (CID 56974300) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid is CC(C)Oc1ccc(C(=O)C(Cc2ccsc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
The InChIKey is QRDIQSCHCMNMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S2/c1-13(2)31-21-6-4-16(10-18(21)25)23(28)17(9-14-7-8-32-12-14)22(24(29)30)15-3-5-19-20(11-15)27-33-26-19/h3-8,10-13H,9H2,1-2H3,(H,29,30).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid has a molecular weight of 482.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 56974300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).