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

C20H15FN4O4S — CID 6019196

IUPAC(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H15FN4O4S/c1-28-18-6-3-12(7-19(18)29-2)16-11-30-20(24-16)13(9-22)10-23-14-4-5-15(21)17(8-14)25(26)27/h3-8,10-11,23H,1-2H3/b13-10+
InChIKeyOLPBSTOOGDNZID-JLHYYAGUSA-N
MW426.43 g/mol
LogP4.85
Rot. Bonds7

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

(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile (PubChem CID 6019196) has the molecular formula C20H15FN4O4S and a molecular weight of 426.43 g/mol. Its IUPAC name is (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile
PubChem CID6019196
Molecular FormulaC20H15FN4O4S
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Name(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H15FN4O4S/c1-28-18-6-3-12(7-19(18)29-2)16-11-30-20(24-16)13(9-22)10-23-14-4-5-15(21)17(8-14)25(26)27/h3-8,10-11,23H,1-2H3/b13-10+
InChIKeyOLPBSTOOGDNZID-JLHYYAGUSA-N
XLogP4.85
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile (CID 6019196) is (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile?
The InChIKey is OLPBSTOOGDNZID-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H15FN4O4S/c1-28-18-6-3-12(7-19(18)29-2)16-11-30-20(24-16)13(9-22)10-23-14-4-5-15(21)17(8-14)25(26)27/h3-8,10-11,23H,1-2H3/b13-10+.
What are the key properties of (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile?
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile has a molecular weight of 426.43 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoro-3-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 6019196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).