2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide

C21H18Cl2N2O3S — CID 46165101

IUPAC2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)n1
InChIInChI=1S/C21H18Cl2N2O3S/c1-3-8-24-20(26)17-12-29-21(25-17)14-5-7-18(19(10-14)27-2)28-11-13-4-6-15(22)16(23)9-13/h3-7,9-10,12H,1,8,11H2,2H3,(H,24,26)
InChIKeyFZYWFYOZFWNXJK-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.62
Rot. Bonds8

About 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide

2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide (PubChem CID 46165101) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
PubChem CID46165101
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC Name2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)n1
InChIInChI=1S/C21H18Cl2N2O3S/c1-3-8-24-20(26)17-12-29-21(25-17)14-5-7-18(19(10-14)27-2)28-11-13-4-6-15(22)16(23)9-13/h3-7,9-10,12H,1,8,11H2,2H3,(H,24,26)
InChIKeyFZYWFYOZFWNXJK-UHFFFAOYSA-N
XLogP5.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 42865886
2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46165058
2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42866927
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066287
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 42865957
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066268
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46065953
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 46066288
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46066297
2-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 46066060
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42865930
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide (CID 46165101) is 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide is C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)n1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The InChIKey is FZYWFYOZFWNXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-3-8-24-20(26)17-12-29-21(25-17)14-5-7-18(19(10-14)27-2)28-11-13-4-6-15(22)16(23)9-13/h3-7,9-10,12H,1,8,11H2,2H3,(H,24,26).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide has a molecular weight of 449.36 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46165101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).