(E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid

C6H5NO2S — CID 15056272

IUPAC(E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cscn1
InChIInChI=1S/C6H5NO2S/c8-6(9)2-1-5-3-10-4-7-5/h1-4H,(H,8,9)/b2-1+
InChIKeyIXZOCDJVRALXCG-OWOJBTEDSA-N
MW155.18 g/mol
LogP1.24
Rot. Bonds2

About (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid

(E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 15056272) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID15056272
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name(E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cscn1
InChIInChI=1S/C6H5NO2S/c8-6(9)2-1-5-3-10-4-7-5/h1-4H,(H,8,9)/b2-1+
InChIKeyIXZOCDJVRALXCG-OWOJBTEDSA-N
XLogP1.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(2-Methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 16227549
(2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 57486043
tert-butyl (2E)-3-(1,3-thiazol-4-yl)prop-2-enoate
CID 165785348
3-(4-Thiazolyl)acrylic acid
CID 57367872
(Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 153722765
(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid
CID 174347188
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
2-Fluoro-3-(thiazol-4-yl)acrylic acid
CID 104863025

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid (CID 15056272) is (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cscn1.
What is the InChIKey of (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is IXZOCDJVRALXCG-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-6(9)2-1-5-3-10-4-7-5/h1-4H,(H,8,9)/b2-1+.
What are the key properties of (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
(E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid has a molecular weight of 155.18 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 15056272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).