(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C11H6N2OS3 — CID 127031435

IUPAC(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C11H6N2OS3/c14-10-9(17-11(15)13-10)4-6-1-2-7-8(3-6)16-5-12-7/h1-5H,(H,13,14,15)/b9-4-
InChIKeyTWNKLQGDXMYCCB-WTKPLQERSA-N
MW278.38 g/mol
LogP2.79
Rot. Bonds1

About (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 127031435) has the molecular formula C11H6N2OS3 and a molecular weight of 278.38 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID127031435
Molecular FormulaC11H6N2OS3
Molecular Weight278.38 g/mol
Exact Mass277.96
IUPAC Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C11H6N2OS3/c14-10-9(17-11(15)13-10)4-6-1-2-7-8(3-6)16-5-12-7/h1-5H,(H,13,14,15)/b9-4-
InChIKeyTWNKLQGDXMYCCB-WTKPLQERSA-N
XLogP2.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
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'}

Analyze (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-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

Related Compounds

4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
6-Methylbenzothiazole
CID 3745455
N-(3-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712469
N-(2,4-difluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092996
N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 2738140
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 127032024
Benzothiazole-6-carbonitrile
CID 10607144
N-methyl-1,3-benzothiazole-6-carboxamide
CID 22103788
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 3712089
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzo[d]thiazole-6-carboxamide
CID 7287179
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7287220
N-(2-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712467

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 127031435) is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1.
What is the InChIKey of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TWNKLQGDXMYCCB-WTKPLQERSA-N. The full InChI is InChI=1S/C11H6N2OS3/c14-10-9(17-11(15)13-10)4-6-1-2-7-8(3-6)16-5-12-7/h1-5H,(H,13,14,15)/b9-4-.
What are the key properties of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 278.38 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 127031435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).