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

C20H15N3O4S — CID 2856303

IUPAC2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=Cc3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H15N3O4S/c1-26-18-7-6-14(10-19(18)27-2)17-12-28-20(22-17)15(11-21)8-13-4-3-5-16(9-13)23(24)25/h3-10,12H,1-2H3
InChIKeyNLZFWLQOTSRPSS-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.80
Rot. Bonds6

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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2856303) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2856303
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=Cc3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H15N3O4S/c1-26-18-7-6-14(10-19(18)27-2)17-12-28-20(22-17)15(11-21)8-13-4-3-5-16(9-13)23(24)25/h3-10,12H,1-2H3
InChIKeyNLZFWLQOTSRPSS-UHFFFAOYSA-N
XLogP4.80
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.80
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

(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 18864204
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464
3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3142322
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135938623
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5106280
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile (CID 2856303) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=Cc3cccc([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is NLZFWLQOTSRPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-26-18-7-6-14(10-19(18)27-2)17-12-28-20(22-17)15(11-21)8-13-4-3-5-16(9-13)23(24)25/h3-10,12H,1-2H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 393.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2856303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).