(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid

C12H14N2O4S — CID 129410663

IUPAC(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESCc1nc(/C=C\C(=O)N2CCO[C@@H](C(=O)O)C2)cs1
InChIInChI=1S/C12H14N2O4S/c1-8-13-9(7-19-8)2-3-11(15)14-4-5-18-10(6-14)12(16)17/h2-3,7,10H,4-6H2,1H3,(H,16,17)/b3-2-/t10-/m1/s1
InChIKeyUCUDZNYHYCIDLQ-MXQLGCADSA-N
MW282.32 g/mol
LogP0.78
Rot. Bonds3

About (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid

(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid (PubChem CID 129410663) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
PubChem CID129410663
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESCc1nc(/C=C\C(=O)N2CCO[C@@H](C(=O)O)C2)cs1
InChIInChI=1S/C12H14N2O4S/c1-8-13-9(7-19-8)2-3-11(15)14-4-5-18-10(6-14)12(16)17/h2-3,7,10H,4-6H2,1H3,(H,16,17)/b3-2-/t10-/m1/s1
InChIKeyUCUDZNYHYCIDLQ-MXQLGCADSA-N
XLogP0.78
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.78
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 (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid (CID 129410663) is (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid is Cc1nc(/C=C\C(=O)N2CCO[C@@H](C(=O)O)C2)cs1.
What is the InChIKey of (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
The InChIKey is UCUDZNYHYCIDLQ-MXQLGCADSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-13-9(7-19-8)2-3-11(15)14-4-5-18-10(6-14)12(16)17/h2-3,7,10H,4-6H2,1H3,(H,16,17)/b3-2-/t10-/m1/s1.
What are the key properties of (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 129410663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).