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

C18H11N3O3S — CID 1299454

IUPAC(2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccco1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H11N3O3S/c19-11-14(3-1-4-16-5-2-10-24-16)18-20-17(12-25-18)13-6-8-15(9-7-13)21(22)23/h1-10,12H/b4-1+,14-3+
InChIKeyQKXMKVLCAZSHNU-ITPRVWRUSA-N
MW349.37 g/mol
LogP4.93
Rot. Bonds5

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

(2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile (PubChem CID 1299454) has the molecular formula C18H11N3O3S and a molecular weight of 349.37 g/mol. Its IUPAC name is (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile
PubChem CID1299454
Molecular FormulaC18H11N3O3S
Molecular Weight349.37 g/mol
Exact Mass349.05
IUPAC Name(2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccco1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H11N3O3S/c19-11-14(3-1-4-16-5-2-10-24-16)18-20-17(12-25-18)13-6-8-15(9-7-13)21(22)23/h1-10,12H/b4-1+,14-3+
InChIKeyQKXMKVLCAZSHNU-ITPRVWRUSA-N
XLogP4.93
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile
CID 1299452
(2E,4E)-5-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienenitrile
CID 2212670
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
CID 4050480
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 18864205
(Z)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7070992
(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6283092
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
N-[4-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 5335498
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 6196785
(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695689

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile (CID 1299454) is (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile is N#C/C(=C\C=C\c1ccco1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile?
The InChIKey is QKXMKVLCAZSHNU-ITPRVWRUSA-N. The full InChI is InChI=1S/C18H11N3O3S/c19-11-14(3-1-4-16-5-2-10-24-16)18-20-17(12-25-18)13-6-8-15(9-7-13)21(22)23/h1-10,12H/b4-1+,14-3+.
What are the key properties of (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile?
(2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile has a molecular weight of 349.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(furan-2-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]penta-2,4-dienenitrile is sourced from PubChem (CID 1299454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).