(5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16N2OS3 — CID 2259985

IUPAC(5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C19H16N2OS3/c1-2-20-14-10-6-7-11-15(14)24-18(20)16-17(22)21(19(23)25-16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/b18-16+
InChIKeyAUZKBEXHRJJNNK-FBMGVBCBSA-N
MW384.55 g/mol
LogP4.85
Rot. Bonds3

About (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2259985) has the molecular formula C19H16N2OS3 and a molecular weight of 384.55 g/mol. Its IUPAC name is (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2259985
Molecular FormulaC19H16N2OS3
Molecular Weight384.55 g/mol
Exact Mass384.04
IUPAC Name(5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C19H16N2OS3/c1-2-20-14-10-6-7-11-15(14)24-18(20)16-17(22)21(19(23)25-16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/b18-16+
InChIKeyAUZKBEXHRJJNNK-FBMGVBCBSA-N
XLogP4.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2259985) is (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AUZKBEXHRJJNNK-FBMGVBCBSA-N. The full InChI is InChI=1S/C19H16N2OS3/c1-2-20-14-10-6-7-11-15(14)24-18(20)16-17(22)21(19(23)25-16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/b18-16+.
What are the key properties of (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 384.55 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2259985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).