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

C12H15NO2S — CID 116868058

IUPAC(E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C2CCCCC2)cs1
InChIInChI=1S/C12H15NO2S/c14-12(15)7-6-11-13-10(8-16-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)/b7-6+
InChIKeyKPJJRSNXFBUPHQ-VOTSOKGWSA-N
MW237.32 g/mol
LogP3.29
Rot. Bonds3

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

(E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 116868058) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID116868058
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C2CCCCC2)cs1
InChIInChI=1S/C12H15NO2S/c14-12(15)7-6-11-13-10(8-16-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)/b7-6+
InChIKeyKPJJRSNXFBUPHQ-VOTSOKGWSA-N
XLogP3.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.29
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-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid (CID 116868058) is (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nc(C2CCCCC2)cs1.
What is the InChIKey of (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is KPJJRSNXFBUPHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-12(15)7-6-11-13-10(8-16-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)/b7-6+.
What are the key properties of (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid?
(E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 237.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116868058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).