(3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one

C17H14N2OS — CID 56832546

IUPAC(3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one
SMILESO=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIInChI=1S/C17H14N2OS/c20-17-13(9-15-5-1-3-7-18-15)11-21-12-14(17)10-16-6-2-4-8-19-16/h1-10H,11-12H2/b13-9+,14-10+
InChIKeySZUIRPWFHMMLIA-UTLPMFLDSA-N
MW294.38 g/mol
LogP3.26
Rot. Bonds2

About (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one

(3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one (PubChem CID 56832546) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one
PubChem CID56832546
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name(3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one
SMILESO=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIInChI=1S/C17H14N2OS/c20-17-13(9-15-5-1-3-7-18-15)11-21-12-14(17)10-16-6-2-4-8-19-16/h1-10H,11-12H2/b13-9+,14-10+
InChIKeySZUIRPWFHMMLIA-UTLPMFLDSA-N
XLogP3.26
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one (CID 56832546) is (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one is O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1.
What is the InChIKey of (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one?
The InChIKey is SZUIRPWFHMMLIA-UTLPMFLDSA-N. The full InChI is InChI=1S/C17H14N2OS/c20-17-13(9-15-5-1-3-7-18-15)11-21-12-14(17)10-16-6-2-4-8-19-16/h1-10H,11-12H2/b13-9+,14-10+.
What are the key properties of (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one?
(3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one has a molecular weight of 294.38 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis(pyridin-2-ylmethylidene)thian-4-one is sourced from PubChem (CID 56832546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).