(E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal

C12H12N2OS2 — CID 11043657

IUPAC(E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal
SMILESCC(C)c1nc(-c2nc(/C=C/C=O)cs2)cs1
InChIInChI=1S/C12H12N2OS2/c1-8(2)11-14-10(7-17-11)12-13-9(6-16-12)4-3-5-15/h3-8H,1-2H3/b4-3+
InChIKeyLNEOFMLYNUPDKB-ONEGZZNKSA-N
MW264.38 g/mol
LogP3.60
Rot. Bonds4

About (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal

(E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal (PubChem CID 11043657) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal
PubChem CID11043657
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name(E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal
SMILESCC(C)c1nc(-c2nc(/C=C/C=O)cs2)cs1
InChIInChI=1S/C12H12N2OS2/c1-8(2)11-14-10(7-17-11)12-13-9(6-16-12)4-3-5-15/h3-8H,1-2H3/b4-3+
InChIKeyLNEOFMLYNUPDKB-ONEGZZNKSA-N
XLogP3.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal (CID 11043657) is (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal is CC(C)c1nc(-c2nc(/C=C/C=O)cs2)cs1.
What is the InChIKey of (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
The InChIKey is LNEOFMLYNUPDKB-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-8(2)11-14-10(7-17-11)12-13-9(6-16-12)4-3-5-15/h3-8H,1-2H3/b4-3+.
What are the key properties of (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
(E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal has a molecular weight of 264.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal is sourced from PubChem (CID 11043657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).