3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid

C15H15NO2S — CID 77487412

IUPAC3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CC=CC2C=CC=CC2)n1
InChIInChI=1S/C15H15NO2S/c17-15(18)10-9-13-11-19-14(16-13)8-4-7-12-5-2-1-3-6-12/h1-5,7,9-12H,6,8H2,(H,17,18)
InChIKeyISKIGSJOGHSRLN-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid

3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 77487412) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID77487412
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CC=CC2C=CC=CC2)n1
InChIInChI=1S/C15H15NO2S/c17-15(18)10-9-13-11-19-14(16-13)8-4-7-12-5-2-1-3-6-12/h1-5,7,9-12H,6,8H2,(H,17,18)
InChIKeyISKIGSJOGHSRLN-UHFFFAOYSA-N
XLogP3.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid with MolForge

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Related Compounds

(2E)-3-(2-Methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 16227549
tert-butyl (2E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 165525154
(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69080428
2-Methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69080433
(Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 153722765
2-Methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 79725811
2-Methyl-3-(2-methylthiazol-4-yl)acrylicacid
CID 91864729
2-Propenoic acid, 3-[2-(trifluoromethyl)-4-thiazolyl]-, (E)-
CID 15056269
(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 22339184
2-Fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 73883627
(E)-3-(2-tert-butyl-1,3-thiazol-4-yl)-2-fluoroprop-2-enoic acid
CID 116083911
(E)-Ethyl 3-(2-Isopropyl-4-thiazolyl)propenoate
CID 10727904

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 77487412) is 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CC=CC2C=CC=CC2)n1.
What is the InChIKey of 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is ISKIGSJOGHSRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)10-9-13-11-19-14(16-13)8-4-7-12-5-2-1-3-6-12/h1-5,7,9-12H,6,8H2,(H,17,18).
What are the key properties of 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 77487412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).