(5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H12N2OS3 — CID 3146438

IUPAC(5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21
InChIInChI=1S/C14H12N2OS3/c1-3-8-16-9-6-4-5-7-10(9)19-13(16)11-12(17)15(2)14(18)20-11/h3-7H,1,8H2,2H3/b13-11-
InChIKeyWNISNFSWMYOEBR-QBFSEMIESA-N
MW320.46 g/mol
LogP3.44
Rot. Bonds2

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

(5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3146438) has the molecular formula C14H12N2OS3 and a molecular weight of 320.46 g/mol. Its IUPAC name is (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3146438
Molecular FormulaC14H12N2OS3
Molecular Weight320.46 g/mol
Exact Mass320.01
IUPAC Name(5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21
InChIInChI=1S/C14H12N2OS3/c1-3-8-16-9-6-4-5-7-10(9)19-13(16)11-12(17)15(2)14(18)20-11/h3-7H,1,8H2,2H3/b13-11-
InChIKeyWNISNFSWMYOEBR-QBFSEMIESA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3146438) is (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21.
What is the InChIKey of (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WNISNFSWMYOEBR-QBFSEMIESA-N. The full InChI is InChI=1S/C14H12N2OS3/c1-3-8-16-9-6-4-5-7-10(9)19-13(16)11-12(17)15(2)14(18)20-11/h3-7H,1,8H2,2H3/b13-11-.
What are the key properties of (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 320.46 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3146438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).