(E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid

C24H22N2O3S — CID 89419113

IUPAC(E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid
SMILESCCc1c(/C=C/C(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C24H22N2O3S/c1-4-19-16(9-11-23(27)28)6-5-7-20(19)22-14-26-24(30-22)17-8-10-21(29-15(2)3)18(12-17)13-25/h5-12,14-15H,4H2,1-3H3,(H,27,28)/b11-9+
InChIKeyUIBPAXDARBEUQN-PKNBQFBNSA-N
MW418.52 g/mol
LogP5.80
Rot. Bonds7

About (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid

(E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid (PubChem CID 89419113) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid
PubChem CID89419113
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid
SMILESCCc1c(/C=C/C(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C24H22N2O3S/c1-4-19-16(9-11-23(27)28)6-5-7-20(19)22-14-26-24(30-22)17-8-10-21(29-15(2)3)18(12-17)13-25/h5-12,14-15H,4H2,1-3H3,(H,27,28)/b11-9+
InChIKeyUIBPAXDARBEUQN-PKNBQFBNSA-N
XLogP5.80
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.80
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 (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid (CID 89419113) is (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid is CCc1c(/C=C/C(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid?
The InChIKey is UIBPAXDARBEUQN-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-4-19-16(9-11-23(27)28)6-5-7-20(19)22-14-26-24(30-22)17-8-10-21(29-15(2)3)18(12-17)13-25/h5-12,14-15H,4H2,1-3H3,(H,27,28)/b11-9+.
What are the key properties of (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid has a molecular weight of 418.52 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 89419113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).