(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid

C16H17NO2S — CID 170872178

IUPAC(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1csc(-c2ccc(/C=C/C(=O)O)cc2)n1
InChIInChI=1S/C16H17NO2S/c1-16(2,3)13-10-20-15(17-13)12-7-4-11(5-8-12)6-9-14(18)19/h4-10H,1-3H3,(H,18,19)/b9-6+
InChIKeyAKYMIDVFLRGPDT-RMKNXTFCSA-N
MW287.38 g/mol
LogP4.21
Rot. Bonds3

About (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid (PubChem CID 170872178) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
PubChem CID170872178
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1csc(-c2ccc(/C=C/C(=O)O)cc2)n1
InChIInChI=1S/C16H17NO2S/c1-16(2,3)13-10-20-15(17-13)12-7-4-11(5-8-12)6-9-14(18)19/h4-10H,1-3H3,(H,18,19)/b9-6+
InChIKeyAKYMIDVFLRGPDT-RMKNXTFCSA-N
XLogP4.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.21
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-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid (CID 170872178) is (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid is CC(C)(C)c1csc(-c2ccc(/C=C/C(=O)O)cc2)n1.
What is the InChIKey of (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is AKYMIDVFLRGPDT-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-16(2,3)13-10-20-15(17-13)12-7-4-11(5-8-12)6-9-14(18)19/h4-10H,1-3H3,(H,18,19)/b9-6+.
What are the key properties of (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 287.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170872178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).