(E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one

C21H22N2OS — CID 6074923

IUPAC(E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCCC1CSC(Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)=N1
InChIInChI=1S/C21H22N2OS/c1-3-18-14-25-21(22-18)23-19-10-8-17(9-11-19)20(24)12-7-16-6-4-5-15(2)13-16/h4-13,18H,3,14H2,1-2H3,(H,22,23)/b12-7+
InChIKeyWNUXXMMRQDFAQW-KPKJPENVSA-N
MW350.49 g/mol
LogP5.18
Rot. Bonds5

About (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one

(E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 6074923) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID6074923
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCCC1CSC(Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)=N1
InChIInChI=1S/C21H22N2OS/c1-3-18-14-25-21(22-18)23-19-10-8-17(9-11-19)20(24)12-7-16-6-4-5-15(2)13-16/h4-13,18H,3,14H2,1-2H3,(H,22,23)/b12-7+
InChIKeyWNUXXMMRQDFAQW-KPKJPENVSA-N
XLogP5.18
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one (CID 6074923) is (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one is CCC1CSC(Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)=N1.
What is the InChIKey of (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is WNUXXMMRQDFAQW-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-3-18-14-25-21(22-18)23-19-10-8-17(9-11-19)20(24)12-7-16-6-4-5-15(2)13-16/h4-13,18H,3,14H2,1-2H3,(H,22,23)/b12-7+.
What are the key properties of (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
(E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 350.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6074923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).