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

C10H13NO2S — CID 82425629

IUPAC(E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C10H13NO2S/c1-6(2)10-11-7(3)8(14-10)4-5-9(12)13/h4-6H,1-3H3,(H,12,13)/b5-4+
InChIKeyMCKZKQDUYYIKJU-SNAWJCMRSA-N
MW211.29 g/mol
LogP2.67
Rot. Bonds3

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

(E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82425629) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82425629
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C10H13NO2S/c1-6(2)10-11-7(3)8(14-10)4-5-9(12)13/h4-6H,1-3H3,(H,12,13)/b5-4+
InChIKeyMCKZKQDUYYIKJU-SNAWJCMRSA-N
XLogP2.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.67
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-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82425629) is (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid is Cc1nc(C(C)C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is MCKZKQDUYYIKJU-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-6(2)10-11-7(3)8(14-10)4-5-9(12)13/h4-6H,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82425629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).