4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid

C8H9NO3S — CID 170483082

IUPAC4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid
SMILESO=C(O)CC=Cc1nc(CO)cs1
InChIInChI=1S/C8H9NO3S/c10-4-6-5-13-7(9-6)2-1-3-8(11)12/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeyKIPAKBWJRMJYHP-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.12
Rot. Bonds4

About 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid

4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid (PubChem CID 170483082) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid
PubChem CID170483082
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid
SMILESO=C(O)CC=Cc1nc(CO)cs1
InChIInChI=1S/C8H9NO3S/c10-4-6-5-13-7(9-6)2-1-3-8(11)12/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeyKIPAKBWJRMJYHP-UHFFFAOYSA-N
XLogP1.12
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate
CID 169456684
3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-N,N-dimethylprop-2-enamide
CID 69491375
3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 169483059
2-[2-(2-methylprop-1-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82670514
[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamic acid
CID 87112196
4-(1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483700
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
(E)-4-(1,2-thiazol-5-yl)but-3-enoic acid
CID 70047021
[2-[(E)-2-phenylethenyl]-1,3-thiazol-4-yl]methyl acetate
CID 102529489
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
CID 6447756
methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 121307713
methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170796197

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid?
The IUPAC name of 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid (CID 170483082) is 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid is O=C(O)CC=Cc1nc(CO)cs1.
What is the InChIKey of 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid?
The InChIKey is KIPAKBWJRMJYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-4-6-5-13-7(9-6)2-1-3-8(11)12/h1-2,5,10H,3-4H2,(H,11,12).
What are the key properties of 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid?
4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid has a molecular weight of 199.23 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enoic acid is sourced from PubChem (CID 170483082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).