(E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

C10H13NO3S — CID 82425687

IUPAC(E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCCc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-7-8(3-4-10(12)13)15-9(11-7)5-6-14-2/h3-4H,5-6H2,1-2H3,(H,12,13)/b4-3+
InChIKeyFLMCTBADMVEZMK-ONEGZZNKSA-N
MW227.28 g/mol
LogP1.74
Rot. Bonds5

About (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82425687) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82425687
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCCc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-7-8(3-4-10(12)13)15-9(11-7)5-6-14-2/h3-4H,5-6H2,1-2H3,(H,12,13)/b4-3+
InChIKeyFLMCTBADMVEZMK-ONEGZZNKSA-N
XLogP1.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.74
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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Related Compounds

(2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 57486043
(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid
CID 134400205
3-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
CID 79726915
(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
CID 131480242
(E)-4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one
CID 20155914
CID 53807152
CID 53807152
1-(2,4-Dimethyl-5-thiazolyl)but-1-en-3-one
CID 54002730
Ethyl 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 54002853
(2E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 55255567
3-(2,4-Dimethylthiazol-5-yl)propenoic acid
CID 66913187
ethyl (2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 70395124
methyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 81605459

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82425687) is (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is COCCc1nc(C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is FLMCTBADMVEZMK-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7-8(3-4-10(12)13)15-9(11-7)5-6-14-2/h3-4H,5-6H2,1-2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82425687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).