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

C10H13NO2S — CID 116868066

IUPAC(E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCCCc1nc(/C=C/C(=O)O)sc1C
InChIInChI=1S/C10H13NO2S/c1-3-4-8-7(2)14-9(11-8)5-6-10(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/b6-5+
InChIKeySUYSJGYMFYGOSZ-AATRIKPKSA-N
MW211.29 g/mol
LogP2.50
Rot. Bonds4

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

(E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 116868066) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID116868066
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCCCc1nc(/C=C/C(=O)O)sc1C
InChIInChI=1S/C10H13NO2S/c1-3-4-8-7(2)14-9(11-8)5-6-10(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/b6-5+
InChIKeySUYSJGYMFYGOSZ-AATRIKPKSA-N
XLogP2.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.50
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-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid (CID 116868066) is (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid is CCCc1nc(/C=C/C(=O)O)sc1C.
What is the InChIKey of (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is SUYSJGYMFYGOSZ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-4-8-7(2)14-9(11-8)5-6-10(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/b6-5+.
What are the key properties of (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid?
(E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116868066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).