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

C13H17NO2S — CID 82426653

IUPAC(E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C2CCCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H17NO2S/c1-9-11(7-8-12(15)16)17-13(14-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,16)/b8-7+
InChIKeyNMJBQKUDJRTEAJ-BQYQJAHWSA-N
MW251.35 g/mol
LogP3.60
Rot. Bonds3

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

(E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82426653) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82426653
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C2CCCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H17NO2S/c1-9-11(7-8-12(15)16)17-13(14-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,16)/b8-7+
InChIKeyNMJBQKUDJRTEAJ-BQYQJAHWSA-N
XLogP3.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.60
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-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82426653) is (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is Cc1nc(C2CCCCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is NMJBQKUDJRTEAJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-11(7-8-12(15)16)17-13(14-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 251.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82426653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).