(4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one

C15H11NO2S2 — CID 2191720

IUPAC(4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1
InChIInChI=1S/C15H11NO2S2/c17-14-13(9-12-7-4-8-18-12)16-15(20-14)19-10-11-5-2-1-3-6-11/h1-9H,10H2/b13-9-
InChIKeyWDVHBVGZJCFUEG-LCYFTJDESA-N
MW301.39 g/mol
LogP4.18
Rot. Bonds3

About (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one

(4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one (PubChem CID 2191720) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
PubChem CID2191720
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Name(4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1
InChIInChI=1S/C15H11NO2S2/c17-14-13(9-12-7-4-8-18-12)16-15(20-14)19-10-11-5-2-1-3-6-11/h1-9H,10H2/b13-9-
InChIKeyWDVHBVGZJCFUEG-LCYFTJDESA-N
XLogP4.18
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one (CID 2191720) is (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one is O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1.
What is the InChIKey of (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
The InChIKey is WDVHBVGZJCFUEG-LCYFTJDESA-N. The full InChI is InChI=1S/C15H11NO2S2/c17-14-13(9-12-7-4-8-18-12)16-15(20-14)19-10-11-5-2-1-3-6-11/h1-9H,10H2/b13-9-.
What are the key properties of (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
(4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one has a molecular weight of 301.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one is sourced from PubChem (CID 2191720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).