(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C17H20N2O3S — CID 55701110

IUPAC(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCOCCOc1ccc(CNC(=O)/C=C/c2csc(C)n2)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-19-15(12-23-13)5-8-17(20)18-11-14-3-6-16(7-4-14)22-10-9-21-2/h3-8,12H,9-11H2,1-2H3,(H,18,20)/b8-5+
InChIKeyVSZYNUNXJYCFNS-VMPITWQZSA-N
MW332.43 g/mol
LogP2.81
Rot. Bonds8

About (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 55701110) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID55701110
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCOCCOc1ccc(CNC(=O)/C=C/c2csc(C)n2)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-19-15(12-23-13)5-8-17(20)18-11-14-3-6-16(7-4-14)22-10-9-21-2/h3-8,12H,9-11H2,1-2H3,(H,18,20)/b8-5+
InChIKeyVSZYNUNXJYCFNS-VMPITWQZSA-N
XLogP2.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 55701110) is (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is COCCOc1ccc(CNC(=O)/C=C/c2csc(C)n2)cc1.
What is the InChIKey of (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is VSZYNUNXJYCFNS-VMPITWQZSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-13-19-15(12-23-13)5-8-17(20)18-11-14-3-6-16(7-4-14)22-10-9-21-2/h3-8,12H,9-11H2,1-2H3,(H,18,20)/b8-5+.
What are the key properties of (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 332.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55701110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).