5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one

C16H8ClFN4OS2 — CID 136594599

IUPAC5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cc(F)ccc2Cl)SC1=Cc1ccc2nsnc2c1
InChIInChI=1S/C16H8ClFN4OS2/c17-10-3-2-9(18)7-12(10)19-16-20-15(23)14(24-16)6-8-1-4-11-13(5-8)22-25-21-11/h1-7H,(H,19,20,23)
InChIKeyMJEOOEQTXHSDKO-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.38
Rot. Bonds2

About 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one

5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136594599) has the molecular formula C16H8ClFN4OS2 and a molecular weight of 390.85 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID136594599
Molecular FormulaC16H8ClFN4OS2
Molecular Weight390.85 g/mol
Exact Mass389.98
IUPAC Name5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cc(F)ccc2Cl)SC1=Cc1ccc2nsnc2c1
InChIInChI=1S/C16H8ClFN4OS2/c17-10-3-2-9(18)7-12(10)19-16-20-15(23)14(24-16)6-8-1-4-11-13(5-8)22-25-21-11/h1-7H,(H,19,20,23)
InChIKeyMJEOOEQTXHSDKO-UHFFFAOYSA-N
XLogP4.38
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136623583
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490686
(5E)-2-(2-chlorophenyl)imino-5-[(3-fluoro-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135745031
N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide
CID 136652412
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135416511
2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486803
sodium;2-(2,6-dichlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one;hydride
CID 173098108
(5E)-5-[(4-fluorophenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063297
(5E)-5-[(4-chlorophenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136782340

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 136594599) is 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cc(F)ccc2Cl)SC1=Cc1ccc2nsnc2c1.
What is the InChIKey of 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MJEOOEQTXHSDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN4OS2/c17-10-3-2-9(18)7-12(10)19-16-20-15(23)14(24-16)6-8-1-4-11-13(5-8)22-25-21-11/h1-7H,(H,19,20,23).
What are the key properties of 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one?
5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 390.85 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136594599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).