2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid

C11H13NO2S2 — CID 143840649

IUPAC2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid
SMILESC=C(CCc1csc(C)n1)SC(=C)C(=O)O
InChIInChI=1S/C11H13NO2S2/c1-7(16-8(2)11(13)14)4-5-10-6-15-9(3)12-10/h6H,1-2,4-5H2,3H3,(H,13,14)
InChIKeyOCJDLEZBIDEDLI-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.23
Rot. Bonds6

About 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid

2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid (PubChem CID 143840649) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid
PubChem CID143840649
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid
SMILESC=C(CCc1csc(C)n1)SC(=C)C(=O)O
InChIInChI=1S/C11H13NO2S2/c1-7(16-8(2)11(13)14)4-5-10-6-15-9(3)12-10/h6H,1-2,4-5H2,3H3,(H,13,14)
InChIKeyOCJDLEZBIDEDLI-UHFFFAOYSA-N
XLogP3.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.23
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 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid?
The IUPAC name of 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid (CID 143840649) is 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid is C=C(CCc1csc(C)n1)SC(=C)C(=O)O.
What is the InChIKey of 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid?
The InChIKey is OCJDLEZBIDEDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-7(16-8(2)11(13)14)4-5-10-6-15-9(3)12-10/h6H,1-2,4-5H2,3H3,(H,13,14).
What are the key properties of 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid?
2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid is sourced from PubChem (CID 143840649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).