N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C21H19F3N2O3S2 — CID 26012037

IUPACN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(SCc2cscn2)cc1
InChIInChI=1S/C21H19F3N2O3S2/c1-28-8-9-29-19-7-4-15(21(22,23)24)10-18(19)26-20(27)14-2-5-17(6-3-14)31-12-16-11-30-13-25-16/h2-7,10-11,13H,8-9,12H2,1H3,(H,26,27)
InChIKeyMPCRNMHXTQXRLO-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.73
Rot. Bonds9

About N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 26012037) has the molecular formula C21H19F3N2O3S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID26012037
Molecular FormulaC21H19F3N2O3S2
Molecular Weight468.52 g/mol
Exact Mass468.08
IUPAC NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(SCc2cscn2)cc1
InChIInChI=1S/C21H19F3N2O3S2/c1-28-8-9-29-19-7-4-15(21(22,23)24)10-18(19)26-20(27)14-2-5-17(6-3-14)31-12-16-11-30-13-25-16/h2-7,10-11,13H,8-9,12H2,1H3,(H,26,27)
InChIKeyMPCRNMHXTQXRLO-UHFFFAOYSA-N
XLogP5.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 26012037) is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(SCc2cscn2)cc1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is MPCRNMHXTQXRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S2/c1-28-8-9-29-19-7-4-15(21(22,23)24)10-18(19)26-20(27)14-2-5-17(6-3-14)31-12-16-11-30-13-25-16/h2-7,10-11,13H,8-9,12H2,1H3,(H,26,27).
What are the key properties of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 468.52 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 26012037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).