(1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one

C15H14N2OS2 — CID 127040216

IUPAC(1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCc1csc(/C=C/C=C/C(=O)/C=C/c2nc(C)cs2)n1
InChIInChI=1S/C15H14N2OS2/c1-11-9-19-14(16-11)6-4-3-5-13(18)7-8-15-17-12(2)10-20-15/h3-10H,1-2H3/b5-3+,6-4+,8-7+
InChIKeyUNMHKLDQHBCNKB-NKYSMPERSA-N
MW302.42 g/mol
LogP4.07
Rot. Bonds5

About (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one (PubChem CID 127040216) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one
PubChem CID127040216
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name(1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCc1csc(/C=C/C=C/C(=O)/C=C/c2nc(C)cs2)n1
InChIInChI=1S/C15H14N2OS2/c1-11-9-19-14(16-11)6-4-3-5-13(18)7-8-15-17-12(2)10-20-15/h3-10H,1-2H3/b5-3+,6-4+,8-7+
InChIKeyUNMHKLDQHBCNKB-NKYSMPERSA-N
XLogP4.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one (CID 127040216) is (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one is Cc1csc(/C=C/C=C/C(=O)/C=C/c2nc(C)cs2)n1.
What is the InChIKey of (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one?
The InChIKey is UNMHKLDQHBCNKB-NKYSMPERSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-11-9-19-14(16-11)6-4-3-5-13(18)7-8-15-17-12(2)10-20-15/h3-10H,1-2H3/b5-3+,6-4+,8-7+.
What are the key properties of (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one has a molecular weight of 302.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis(4-methyl-1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127040216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).