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

C8H8ClNO2S — CID 175000271

IUPAC(E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCc1nc(Cl)sc1/C=C/C(=O)O
InChIInChI=1S/C8H8ClNO2S/c1-2-5-6(3-4-7(11)12)13-8(9)10-5/h3-4H,2H2,1H3,(H,11,12)/b4-3+
InChIKeySKJRSOIEZAVASN-ONEGZZNKSA-N
MW217.68 g/mol
LogP2.46
Rot. Bonds3

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

(E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 175000271) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID175000271
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name(E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCc1nc(Cl)sc1/C=C/C(=O)O
InChIInChI=1S/C8H8ClNO2S/c1-2-5-6(3-4-7(11)12)13-8(9)10-5/h3-4H,2H2,1H3,(H,11,12)/b4-3+
InChIKeySKJRSOIEZAVASN-ONEGZZNKSA-N
XLogP2.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 175000271) is (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid is CCc1nc(Cl)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is SKJRSOIEZAVASN-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-2-5-6(3-4-7(11)12)13-8(9)10-5/h3-4H,2H2,1H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 217.68 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 175000271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).