[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate

C22H19FN2O3S — CID 6212016

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19FN2O3S/c1-15-4-2-3-5-19(15)25-20(26)12-21-24-18(14-29-21)13-28-22(27)11-8-16-6-9-17(23)10-7-16/h2-11,14H,12-13H2,1H3,(H,25,26)/b11-8+
InChIKeySTENWKVUDAKAQN-DHZHZOJOSA-N
MW410.47 g/mol
LogP4.53
Rot. Bonds7

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6212016) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6212016
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19FN2O3S/c1-15-4-2-3-5-19(15)25-20(26)12-21-24-18(14-29-21)13-28-22(27)11-8-16-6-9-17(23)10-7-16/h2-11,14H,12-13H2,1H3,(H,25,26)/b11-8+
InChIKeySTENWKVUDAKAQN-DHZHZOJOSA-N
XLogP4.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6212016) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is STENWKVUDAKAQN-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-15-4-2-3-5-19(15)25-20(26)12-21-24-18(14-29-21)13-28-22(27)11-8-16-6-9-17(23)10-7-16/h2-11,14H,12-13H2,1H3,(H,25,26)/b11-8+.
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6212016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).