(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid

C8H9NO2S — CID 55255567

IUPAC(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C8H9NO2S/c1-5-7(3-4-8(10)11)12-6(2)9-5/h3-4H,1-2H3,(H,10,11)/b4-3+
InChIKeyNKDMEDQBVUUABQ-ONEGZZNKSA-N
MW183.23 g/mol
LogP1.86
Rot. Bonds2

About (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid

(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 55255567) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID55255567
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C8H9NO2S/c1-5-7(3-4-8(10)11)12-6(2)9-5/h3-4H,1-2H3,(H,10,11)/b4-3+
InChIKeyNKDMEDQBVUUABQ-ONEGZZNKSA-N
XLogP1.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.86
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-(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
2-Fluoro-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 79726817
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
3-(2-Propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 53839096
1-(2,4-Dimethyl-5-thiazolyl)but-1-en-3-one
CID 54002730
3-(2,4-Dimethylthiazol-5-yl)propenoic acid
CID 66913187
3-[2-(Propan-2-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69474116
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-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 55255567) is (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid is Cc1nc(C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is NKDMEDQBVUUABQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5-7(3-4-8(10)11)12-6(2)9-5/h3-4H,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 183.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 55255567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).