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

C12H16N2O2S — CID 82427453

IUPAC(E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-9-10(4-5-12(15)16)17-11(13-9)8-14-6-2-3-7-14/h4-5H,2-3,6-8H2,1H3,(H,15,16)/b5-4+
InChIKeyXZBKOIUOCHLUFN-SNAWJCMRSA-N
MW252.34 g/mol
LogP2.15
Rot. Bonds4

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

(E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427453) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427453
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-9-10(4-5-12(15)16)17-11(13-9)8-14-6-2-3-7-14/h4-5H,2-3,6-8H2,1H3,(H,15,16)/b5-4+
InChIKeyXZBKOIUOCHLUFN-SNAWJCMRSA-N
XLogP2.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.15
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-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427453) is (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CN2CCCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is XZBKOIUOCHLUFN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-10(4-5-12(15)16)17-11(13-9)8-14-6-2-3-7-14/h4-5H,2-3,6-8H2,1H3,(H,15,16)/b5-4+.
What are the key properties of (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 252.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).