(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H11N3O4S — CID 6175677

IUPAC(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc(-c2ccco2)cs1
InChIInChI=1S/C20H11N3O4S/c21-11-13(20-22-16(12-28-20)19-6-3-9-26-19)10-14-7-8-18(27-14)15-4-1-2-5-17(15)23(24)25/h1-10,12H/b13-10+
InChIKeyNCYOFDJOELIXQF-JLHYYAGUSA-N
MW389.39 g/mol
LogP5.64
Rot. Bonds5

About (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 6175677) has the molecular formula C20H11N3O4S and a molecular weight of 389.39 g/mol. Its IUPAC name is (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID6175677
Molecular FormulaC20H11N3O4S
Molecular Weight389.39 g/mol
Exact Mass389.05
IUPAC Name(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc(-c2ccco2)cs1
InChIInChI=1S/C20H11N3O4S/c21-11-13(20-22-16(12-28-20)19-6-3-9-26-19)10-14-7-8-18(27-14)15-4-1-2-5-17(15)23(24)25/h1-10,12H/b13-10+
InChIKeyNCYOFDJOELIXQF-JLHYYAGUSA-N
XLogP5.64
TPSA106.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 6175677) is (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc(-c2ccco2)cs1.
What is the InChIKey of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is NCYOFDJOELIXQF-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H11N3O4S/c21-11-13(20-22-16(12-28-20)19-6-3-9-26-19)10-14-7-8-18(27-14)15-4-1-2-5-17(15)23(24)25/h1-10,12H/b13-10+.
What are the key properties of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 389.39 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6175677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).