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

C20H16N4O3S — CID 2856087

IUPAC(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C20H16N4O3S/c1-2-27-18-9-3-14(4-10-18)19-13-28-20(23-19)15(11-21)12-22-16-5-7-17(8-6-16)24(25)26/h3-10,12-13,22H,2H2,1H3/b15-12+
InChIKeyMYASPDLICMVAON-NTCAYCPXSA-N
MW392.44 g/mol
LogP5.09
Rot. Bonds7

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

(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile (PubChem CID 2856087) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
PubChem CID2856087
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C20H16N4O3S/c1-2-27-18-9-3-14(4-10-18)19-13-28-20(23-19)15(11-21)12-22-16-5-7-17(8-6-16)24(25)26/h3-10,12-13,22H,2H2,1H3/b15-12+
InChIKeyMYASPDLICMVAON-NTCAYCPXSA-N
XLogP5.09
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
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-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile (CID 2856087) is (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile is CCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The InChIKey is MYASPDLICMVAON-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-2-27-18-9-3-14(4-10-18)19-13-28-20(23-19)15(11-21)12-22-16-5-7-17(8-6-16)24(25)26/h3-10,12-13,22H,2H2,1H3/b15-12+.
What are the key properties of (E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile has a molecular weight of 392.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 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-(4-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 2856087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).