2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole

C29H28N2O5S — CID 4001095

IUPAC2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(C=Cc3ccc(Oc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C29H28N2O5S/c1-29(2,3)21-9-11-22(12-10-21)36-25-13-6-19(16-24(25)31(32)33)7-15-28-30-23(18-37-28)20-8-14-26(34-4)27(17-20)35-5/h6-18H,1-5H3
InChIKeyAUAXSHWAHJDDOS-UHFFFAOYSA-N
MW516.62 g/mol
LogP8.00
Rot. Bonds8

About 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole

2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole (PubChem CID 4001095) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
PubChem CID4001095
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(C=Cc3ccc(Oc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C29H28N2O5S/c1-29(2,3)21-9-11-22(12-10-21)36-25-13-6-19(16-24(25)31(32)33)7-15-28-30-23(18-37-28)20-8-14-26(34-4)27(17-20)35-5/h6-18H,1-5H3
InChIKeyAUAXSHWAHJDDOS-UHFFFAOYSA-N
XLogP8.00
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(3,4-difluorophenyl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 8865155
4-(3,4-dimethoxyphenyl)-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3-thiazole
CID 7968999
4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574
4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3454152
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4000036
4-(3,4-dimethoxyphenyl)-2-(2-thiophen-2-ylethenyl)-1,3-thiazole
CID 4620919
2-[2-(3,4-dichlorophenyl)ethenyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 3429655
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 4005175
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 162721182
1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3661554
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole (CID 4001095) is 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(C=Cc3ccc(Oc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is AUAXSHWAHJDDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-29(2,3)21-9-11-22(12-10-21)36-25-13-6-19(16-24(25)31(32)33)7-15-28-30-23(18-37-28)20-8-14-26(34-4)27(17-20)35-5/h6-18H,1-5H3.
What are the key properties of 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 516.62 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 4001095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).