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

C18H13N3O4S — CID 6062957

IUPAC(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/c3ccc([N+](=O)[O-])o3)n2)cc1
InChIInChI=1S/C18H13N3O4S/c1-2-24-14-5-3-12(4-6-14)16-11-26-18(20-16)13(10-19)9-15-7-8-17(25-15)21(22)23/h3-9,11H,2H2,1H3/b13-9+
InChIKeyNOQGNDWDUYHGMC-UKTHLTGXSA-N
MW367.39 g/mol
LogP4.77
Rot. Bonds6

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

(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile (PubChem CID 6062957) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
PubChem CID6062957
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/c3ccc([N+](=O)[O-])o3)n2)cc1
InChIInChI=1S/C18H13N3O4S/c1-2-24-14-5-3-12(4-6-14)16-11-26-18(20-16)13(10-19)9-15-7-8-17(25-15)21(22)23/h3-9,11H,2H2,1H3/b13-9+
InChIKeyNOQGNDWDUYHGMC-UKTHLTGXSA-N
XLogP4.77
TPSA102.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.77
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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Related Compounds

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 3749661
3-(5-methoxyfuran-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2837449
(E)-3-(5-methoxyfuran-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6044745
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 3120788
3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3842926
3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3301798
(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
CID 18558306
3-(5-methylfuran-2-yl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2841121
3-(4-ethoxyanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3365836
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile (CID 6062957) is (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile is CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc([N+](=O)[O-])o3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The InChIKey is NOQGNDWDUYHGMC-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-2-24-14-5-3-12(4-6-14)16-11-26-18(20-16)13(10-19)9-15-7-8-17(25-15)21(22)23/h3-9,11H,2H2,1H3/b13-9+.
What are the key properties of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile has a molecular weight of 367.39 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6062957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).