(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid

C15H22N2O2S — CID 82433138

IUPAC(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(CCN2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-2-5-12-13(6-7-15(18)19)20-14(16-12)8-11-17-9-3-4-10-17/h6-7H,2-5,8-11H2,1H3,(H,18,19)/b7-6+
InChIKeyCCRYXUKIWIDJTG-VOTSOKGWSA-N
MW294.42 g/mol
LogP2.83
Rot. Bonds7

About (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82433138) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82433138
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(CCN2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-2-5-12-13(6-7-15(18)19)20-14(16-12)8-11-17-9-3-4-10-17/h6-7H,2-5,8-11H2,1H3,(H,18,19)/b7-6+
InChIKeyCCRYXUKIWIDJTG-VOTSOKGWSA-N
XLogP2.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82433138) is (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is CCCc1nc(CCN2CCCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is CCRYXUKIWIDJTG-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-5-12-13(6-7-15(18)19)20-14(16-12)8-11-17-9-3-4-10-17/h6-7H,2-5,8-11H2,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 294.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82433138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).