(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide

C13H13N3OS — CID 113290891

IUPAC(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2nccs2)cc1
InChIInChI=1S/C13H13N3OS/c14-11-4-1-10(2-5-11)3-6-12(17)16-9-13-15-7-8-18-13/h1-8H,9,14H2,(H,16,17)/b6-3+
InChIKeyFXTCUHVRNHFZMZ-ZZXKWVIFSA-N
MW259.33 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide (PubChem CID 113290891) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
PubChem CID113290891
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2nccs2)cc1
InChIInChI=1S/C13H13N3OS/c14-11-4-1-10(2-5-11)3-6-12(17)16-9-13-15-7-8-18-13/h1-8H,9,14H2,(H,16,17)/b6-3+
InChIKeyFXTCUHVRNHFZMZ-ZZXKWVIFSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344050
(E)-3-(4-aminophenyl)-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 115343943
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(4-aminophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 113290978
(E)-3-(4-aminophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 106370803
(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 171137537
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide
CID 58319426
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide (CID 113290891) is (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2nccs2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide?
The InChIKey is FXTCUHVRNHFZMZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-11-4-1-10(2-5-11)3-6-12(17)16-9-13-15-7-8-18-13/h1-8H,9,14H2,(H,16,17)/b6-3+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide has a molecular weight of 259.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 113290891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).