(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid

C17H17NO2S — CID 82438178

IUPAC(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1sc(CCc2ccccc2)nc1C1CC1
InChIInChI=1S/C17H17NO2S/c19-16(20)11-9-14-17(13-7-8-13)18-15(21-14)10-6-12-4-2-1-3-5-12/h1-5,9,11,13H,6-8,10H2,(H,19,20)/b11-9+
InChIKeyQDDMZRYJXKDIOV-PKNBQFBNSA-N
MW299.40 g/mol
LogP3.90
Rot. Bonds6

About (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82438178) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82438178
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1sc(CCc2ccccc2)nc1C1CC1
InChIInChI=1S/C17H17NO2S/c19-16(20)11-9-14-17(13-7-8-13)18-15(21-14)10-6-12-4-2-1-3-5-12/h1-5,9,11,13H,6-8,10H2,(H,19,20)/b11-9+
InChIKeyQDDMZRYJXKDIOV-PKNBQFBNSA-N
XLogP3.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82438178) is (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1sc(CCc2ccccc2)nc1C1CC1.
What is the InChIKey of (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is QDDMZRYJXKDIOV-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-16(20)11-9-14-17(13-7-8-13)18-15(21-14)10-6-12-4-2-1-3-5-12/h1-5,9,11,13H,6-8,10H2,(H,19,20)/b11-9+.
What are the key properties of (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 299.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82438178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).