2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C24H28N4O2S2 — CID 11669965

IUPAC2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(C/C=C/c2ccccc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
InChIInChI=1S/C24H28N4O2S2/c1-4-18-15-25-22(26-16-18)28(13-8-11-19-9-6-5-7-10-19)14-12-20-17-31-23(27-20)32-24(2,3)21(29)30/h5-11,15-17H,4,12-14H2,1-3H3,(H,29,30)/b11-8+
InChIKeyXPMBQDJOMDVOIZ-DHZHZOJOSA-N
MW468.65 g/mol
LogP5.21
Rot. Bonds11

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 11669965) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID11669965
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(C/C=C/c2ccccc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
InChIInChI=1S/C24H28N4O2S2/c1-4-18-15-25-22(26-16-18)28(13-8-11-19-9-6-5-7-10-19)14-12-20-17-31-23(27-20)32-24(2,3)21(29)30/h5-11,15-17H,4,12-14H2,1-3H3,(H,29,30)/b11-8+
InChIKeyXPMBQDJOMDVOIZ-DHZHZOJOSA-N
XLogP5.21
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 11669965) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(C/C=C/c2ccccc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1.
What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is XPMBQDJOMDVOIZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-4-18-15-25-22(26-16-18)28(13-8-11-19-9-6-5-7-10-19)14-12-20-17-31-23(27-20)32-24(2,3)21(29)30/h5-11,15-17H,4,12-14H2,1-3H3,(H,29,30)/b11-8+.
What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 468.65 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11669965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).