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

C20H16Cl2N2O2S — CID 42865886

IUPAC2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H16Cl2N2O2S/c1-2-9-23-19(25)18-12-27-20(24-18)14-4-6-15(7-5-14)26-11-13-3-8-16(21)17(22)10-13/h2-8,10,12H,1,9,11H2,(H,23,25)
InChIKeyHBSXAUQQNIUCPT-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.61
Rot. Bonds7

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

2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide (PubChem CID 42865886) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
PubChem CID42865886
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H16Cl2N2O2S/c1-2-9-23-19(25)18-12-27-20(24-18)14-4-6-15(7-5-14)26-11-13-3-8-16(21)17(22)10-13/h2-8,10,12H,1,9,11H2,(H,23,25)
InChIKeyHBSXAUQQNIUCPT-UHFFFAOYSA-N
XLogP5.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide (CID 42865886) is 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide is C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The InChIKey is HBSXAUQQNIUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c1-2-9-23-19(25)18-12-27-20(24-18)14-4-6-15(7-5-14)26-11-13-3-8-16(21)17(22)10-13/h2-8,10,12H,1,9,11H2,(H,23,25).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide has a molecular weight of 419.33 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42865886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).