(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one

C15H17NOS2 — CID 52584608

IUPAC(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccsc1
InChIInChI=1S/C15H17NOS2/c1-10-13(19-14(16-10)15(2,3)4)12(17)6-5-11-7-8-18-9-11/h5-9H,1-4H3/b6-5+
InChIKeyARWCPWRYKOCDQF-AATRIKPKSA-N
MW291.44 g/mol
LogP4.71
Rot. Bonds3

About (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one

(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 52584608) has the molecular formula C15H17NOS2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID52584608
Molecular FormulaC15H17NOS2
Molecular Weight291.44 g/mol
Exact Mass291.08
IUPAC Name(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccsc1
InChIInChI=1S/C15H17NOS2/c1-10-13(19-14(16-10)15(2,3)4)12(17)6-5-11-7-8-18-9-11/h5-9H,1-4H3/b6-5+
InChIKeyARWCPWRYKOCDQF-AATRIKPKSA-N
XLogP4.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 52584608) is (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one is Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccsc1.
What is the InChIKey of (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is ARWCPWRYKOCDQF-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17NOS2/c1-10-13(19-14(16-10)15(2,3)4)12(17)6-5-11-7-8-18-9-11/h5-9H,1-4H3/b6-5+.
What are the key properties of (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 291.44 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 52584608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).