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

C9H11NO2S — CID 69474116

IUPAC(E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCC(C)c1nc(/C=C/C(=O)O)cs1
InChIInChI=1S/C9H11NO2S/c1-6(2)9-10-7(5-13-9)3-4-8(11)12/h3-6H,1-2H3,(H,11,12)/b4-3+
InChIKeyGHUGRVCWYFAQNZ-ONEGZZNKSA-N
MW197.26 g/mol
LogP2.36
Rot. Bonds3

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

(E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 69474116) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID69474116
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCC(C)c1nc(/C=C/C(=O)O)cs1
InChIInChI=1S/C9H11NO2S/c1-6(2)9-10-7(5-13-9)3-4-8(11)12/h3-6H,1-2H3,(H,11,12)/b4-3+
InChIKeyGHUGRVCWYFAQNZ-ONEGZZNKSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.36
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

Methyl (E)-3-(2-ethynylthiazol-4-yl)acrylate
CID 168271914
methyl (2E,4E)-5-(2-ethynyl-1,3-thiazol-4-yl)penta-2,4-dienoate
CID 168278349
(2E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid
CID 15056272
(2E)-3-(2-Methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 16227549
tert-butyl (2E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 165525154
3-(4-Thiazolyl)acrylic acid
CID 57367872
ethyl (Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 15460609
Ethyl 2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57191072
methyl (Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 59086204
(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69080428
2-Methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69080433
ethyl (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 69362897

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid (CID 69474116) is (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid is CC(C)c1nc(/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is GHUGRVCWYFAQNZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(2)9-10-7(5-13-9)3-4-8(11)12/h3-6H,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid?
(E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid has a molecular weight of 197.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 69474116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).