(E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one

C14H10N2O2S2 — CID 167873035

IUPAC(E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(-c2ncc(/C=C/C(=O)c3cncs3)s2)o1
InChIInChI=1S/C14H10N2O2S2/c1-9-2-5-12(18-9)14-16-6-10(20-14)3-4-11(17)13-7-15-8-19-13/h2-8H,1H3/b4-3+
InChIKeyJCIUFIRDBREGOL-ONEGZZNKSA-N
MW302.38 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one

(E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 167873035) has the molecular formula C14H10N2O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID167873035
Molecular FormulaC14H10N2O2S2
Molecular Weight302.38 g/mol
Exact Mass302.02
IUPAC Name(E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(-c2ncc(/C=C/C(=O)c3cncs3)s2)o1
InChIInChI=1S/C14H10N2O2S2/c1-9-2-5-12(18-9)14-16-6-10(20-14)3-4-11(17)13-7-15-8-19-13/h2-8H,1H3/b4-3+
InChIKeyJCIUFIRDBREGOL-ONEGZZNKSA-N
XLogP4.06
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one (CID 167873035) is (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ccc(-c2ncc(/C=C/C(=O)c3cncs3)s2)o1.
What is the InChIKey of (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is JCIUFIRDBREGOL-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H10N2O2S2/c1-9-2-5-12(18-9)14-16-6-10(20-14)3-4-11(17)13-7-15-8-19-13/h2-8H,1H3/b4-3+.
What are the key properties of (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 302.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-1-(1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 167873035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).