2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid

C22H14F2N2O5S — CID 57044756

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
SMILESO=C(O)C(=C(Cc1ccco1)C(=O)c1ccc(OC(F)F)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C22H14F2N2O5S/c23-22(24)31-14-6-3-12(4-7-14)20(27)16(11-15-2-1-9-30-15)19(21(28)29)13-5-8-17-18(10-13)26-32-25-17/h1-10,22H,11H2,(H,28,29)
InChIKeyJROVASVXHXYBPX-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.85
Rot. Bonds8

About 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid (PubChem CID 57044756) has the molecular formula C22H14F2N2O5S and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
PubChem CID57044756
Molecular FormulaC22H14F2N2O5S
Molecular Weight456.43 g/mol
Exact Mass456.06
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
SMILESO=C(O)C(=C(Cc1ccco1)C(=O)c1ccc(OC(F)F)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C22H14F2N2O5S/c23-22(24)31-14-6-3-12(4-7-14)20(27)16(11-15-2-1-9-30-15)19(21(28)29)13-5-8-17-18(10-13)26-32-25-17/h1-10,22H,11H2,(H,28,29)
InChIKeyJROVASVXHXYBPX-UHFFFAOYSA-N
XLogP4.85
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.85
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-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid (CID 57044756) is 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid is O=C(O)C(=C(Cc1ccco1)C(=O)c1ccc(OC(F)F)cc1)c1ccc2nsnc2c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The InChIKey is JROVASVXHXYBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O5S/c23-22(24)31-14-6-3-12(4-7-14)20(27)16(11-15-2-1-9-30-15)19(21(28)29)13-5-8-17-18(10-13)26-32-25-17/h1-10,22H,11H2,(H,28,29).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid has a molecular weight of 456.43 g/mol, XLogP of 4.85, 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-[4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57044756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).