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

C20H16N4O4S — CID 2856321

IUPAC(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C20H16N4O4S/c1-27-18-8-3-13(9-19(18)28-2)17-12-29-20(23-17)14(10-21)11-22-15-4-6-16(7-5-15)24(25)26/h3-9,11-12,22H,1-2H3/b14-11+
InChIKeyYRXMBLCUDJQMGJ-SDNWHVSQSA-N
MW408.44 g/mol
LogP4.71
Rot. Bonds7

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

(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile (PubChem CID 2856321) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
PubChem CID2856321
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C20H16N4O4S/c1-27-18-8-3-13(9-19(18)28-2)17-12-29-20(23-17)14(10-21)11-22-15-4-6-16(7-5-15)24(25)26/h3-9,11-12,22H,1-2H3/b14-11+
InChIKeyYRXMBLCUDJQMGJ-SDNWHVSQSA-N
XLogP4.71
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.71
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-nitroanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile (CID 2856321) is (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC.
What is the InChIKey of (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The InChIKey is YRXMBLCUDJQMGJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-27-18-8-3-13(9-19(18)28-2)17-12-29-20(23-17)14(10-21)11-22-15-4-6-16(7-5-15)24(25)26/h3-9,11-12,22H,1-2H3/b14-11+.
What are the key properties of (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile has a molecular weight of 408.44 g/mol, XLogP of 4.71, 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-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 2856321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).