[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C23H19F3N2O3S — CID 30823937

IUPAC[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(Cc1nc(COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cs1)NCc1ccccc1
InChIInChI=1S/C23H19F3N2O3S/c24-23(25,26)18-9-6-16(7-10-18)8-11-22(30)31-14-19-15-32-21(28-19)12-20(29)27-13-17-4-2-1-3-5-17/h1-11,15H,12-14H2,(H,27,29)/b11-8+
InChIKeyZSBUMSZFWXTCFI-DHZHZOJOSA-N
MW460.48 g/mol
LogP4.78
Rot. Bonds8

About [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 30823937) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID30823937
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(Cc1nc(COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cs1)NCc1ccccc1
InChIInChI=1S/C23H19F3N2O3S/c24-23(25,26)18-9-6-16(7-10-18)8-11-22(30)31-14-19-15-32-21(28-19)12-20(29)27-13-17-4-2-1-3-5-17/h1-11,15H,12-14H2,(H,27,29)/b11-8+
InChIKeyZSBUMSZFWXTCFI-DHZHZOJOSA-N
XLogP4.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 29351346
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate
CID 24631415
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610
2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 155969654
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 30823588
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 24631245
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
2-[2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9148100
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 30823937) is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(Cc1nc(COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cs1)NCc1ccccc1.
What is the InChIKey of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZSBUMSZFWXTCFI-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c24-23(25,26)18-9-6-16(7-10-18)8-11-22(30)31-14-19-15-32-21(28-19)12-20(29)27-13-17-4-2-1-3-5-17/h1-11,15H,12-14H2,(H,27,29)/b11-8+.
What are the key properties of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 460.48 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 30823937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).