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

C7H7NO2S — CID 83752563

IUPAC(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCc1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C7H7NO2S/c1-5-4-11-6(8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKeyZXTYLJBGZKRLMS-NSCUHMNNSA-N
MW169.21 g/mol
LogP1.55
Rot. Bonds2

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

(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 83752563) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID83752563
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCc1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C7H7NO2S/c1-5-4-11-6(8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKeyZXTYLJBGZKRLMS-NSCUHMNNSA-N
XLogP1.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.55
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

{[(2-Methyl-1,3-thiazol-4-yl)methyl]thio}acetic acid
CID 7131480
(2E)-3-(2-Methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 16227549
(Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 153722765
2-Propenoic acid, 3-[2-(trifluoromethyl)-4-thiazolyl]-, (E)-
CID 15056269
(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 22339184
2-Fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 73883627
(E)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid
CID 100024474
(E)-2-fluoro-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 104770805
3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid
CID 169460506
Methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate
CID 169479021
(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal
CID 22446243
CID 53405772
CID 53405772

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid (CID 83752563) is (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid is Cc1csc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is ZXTYLJBGZKRLMS-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-5-4-11-6(8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 169.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 83752563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).