(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H11N3OS3 — CID 70688587

IUPAC(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3nsnc3c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11N3OS3/c21-16-15(9-12-6-7-13-14(8-12)19-24-18-13)23-17(22)20(16)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-
InChIKeySXUSKEFYYNNDKS-DHDCSXOGSA-N
MW369.50 g/mol
LogP4.09
Rot. Bonds3

About (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 70688587) has the molecular formula C17H11N3OS3 and a molecular weight of 369.50 g/mol. Its IUPAC name is (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID70688587
Molecular FormulaC17H11N3OS3
Molecular Weight369.50 g/mol
Exact Mass369.01
IUPAC Name(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3nsnc3c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11N3OS3/c21-16-15(9-12-6-7-13-14(8-12)19-24-18-13)23-17(22)20(16)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-
InChIKeySXUSKEFYYNNDKS-DHDCSXOGSA-N
XLogP4.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296920
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1361730
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 70688587) is (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc3nsnc3c2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SXUSKEFYYNNDKS-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11N3OS3/c21-16-15(9-12-6-7-13-14(8-12)19-24-18-13)23-17(22)20(16)10-11-4-2-1-3-5-11/h1-9H,10H2/b15-9-.
What are the key properties of (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 369.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 70688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).