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

C18H14N2OS3 — CID 1387902

IUPAC3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=C2SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C18H14N2OS3/c1-19-13-9-5-6-10-14(13)23-17(19)15-16(21)20(18(22)24-15)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyDKGAHMQIMZILDX-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.46
Rot. Bonds2

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

3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1387902) has the molecular formula C18H14N2OS3 and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1387902
Molecular FormulaC18H14N2OS3
Molecular Weight370.52 g/mol
Exact Mass370.03
IUPAC Name3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=C2SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C18H14N2OS3/c1-19-13-9-5-6-10-14(13)23-17(19)15-16(21)20(18(22)24-15)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyDKGAHMQIMZILDX-UHFFFAOYSA-N
XLogP4.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.46
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 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1387902) is 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=C2SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DKGAHMQIMZILDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS3/c1-19-13-9-5-6-10-14(13)23-17(19)15-16(21)20(18(22)24-15)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 370.52 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1387902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).