2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

C20H15N3O5S — CID 2856464

IUPAC2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=Cc3ccc(O)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H15N3O5S/c1-27-18-6-4-13(9-19(18)28-2)15-11-29-20(22-15)14(10-21)7-12-3-5-17(24)16(8-12)23(25)26/h3-9,11,24H,1-2H3
InChIKeyBIOOVDSCJNADMI-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.51
Rot. Bonds6

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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 2856464) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID2856464
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=Cc3ccc(O)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H15N3O5S/c1-27-18-6-4-13(9-19(18)28-2)15-11-29-20(22-15)14(10-21)7-12-3-5-17(24)16(8-12)23(25)26/h3-9,11,24H,1-2H3
InChIKeyBIOOVDSCJNADMI-UHFFFAOYSA-N
XLogP4.51
TPSA118.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.51
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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Related Compounds

3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 2856303
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5106280
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 86261470
(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 51399845
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 6149354
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 4232581
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3591574
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (CID 2856464) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=Cc3ccc(O)c([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is BIOOVDSCJNADMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-27-18-6-4-13(9-19(18)28-2)15-11-29-20(22-15)14(10-21)7-12-3-5-17(24)16(8-12)23(25)26/h3-9,11,24H,1-2H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 409.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2856464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).