methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate

C8H9NO3S — CID 169478664

IUPACmethyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ncc(CO)s1
InChIInChI=1S/C8H9NO3S/c1-12-8(11)3-2-7-9-4-6(5-10)13-7/h2-4,10H,5H2,1H3
InChIKeyQRNJBQYOEGLXKW-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.82
Rot. Bonds3

About methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate

methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate (PubChem CID 169478664) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate
PubChem CID169478664
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Namemethyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ncc(CO)s1
InChIInChI=1S/C8H9NO3S/c1-12-8(11)3-2-7-9-4-6(5-10)13-7/h2-4,10H,5H2,1H3
InChIKeyQRNJBQYOEGLXKW-UHFFFAOYSA-N
XLogP0.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.82
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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Related Compounds

[2-(4-aminobut-1-enyl)-1,3-thiazol-5-yl]methanol
CID 170486483
benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate
CID 170493516
methyl 3-(5-ethylthiophen-2-yl)prop-2-enoate
CID 70628274
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
methyl (E)-3-pyrimidin-5-ylprop-2-enoate
CID 18470237
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
CID 170500293
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
methyl 3-(5-amino-6-methoxy-3-pyridinyl)prop-2-enoate
CID 169478969
[2-(1-methoxypropan-2-yl)-1,3-thiazol-5-yl]methanol
CID 116503382
methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
CID 169483521

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate (CID 169478664) is methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate is COC(=O)C=Cc1ncc(CO)s1.
What is the InChIKey of methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate?
The InChIKey is QRNJBQYOEGLXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-12-8(11)3-2-7-9-4-6(5-10)13-7/h2-4,10H,5H2,1H3.
What are the key properties of methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate?
methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate has a molecular weight of 199.23 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enoate is sourced from PubChem (CID 169478664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).