6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid

C18H9Cl2N5O3S — CID 136648427

IUPAC6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid
SMILESO=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2nnc(C(=O)O)nc2c1
InChIInChI=1S/C18H9Cl2N5O3S/c19-9-2-1-3-10(20)14(9)22-18-23-16(26)13(29-18)7-8-4-5-11-12(6-8)21-15(17(27)28)25-24-11/h1-7H,(H,27,28)(H,22,23,26)
InChIKeySKWRKYQJSCWSEL-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.92
Rot. Bonds3

About 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid (PubChem CID 136648427) has the molecular formula C18H9Cl2N5O3S and a molecular weight of 446.28 g/mol. Its IUPAC name is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid
PubChem CID136648427
Molecular FormulaC18H9Cl2N5O3S
Molecular Weight446.28 g/mol
Exact Mass444.98
IUPAC Name6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid
SMILESO=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2nnc(C(=O)O)nc2c1
InChIInChI=1S/C18H9Cl2N5O3S/c19-9-2-1-3-10(20)14(9)22-18-23-16(26)13(29-18)7-8-4-5-11-12(6-8)21-15(17(27)28)25-24-11/h1-7H,(H,27,28)(H,22,23,26)
InChIKeySKWRKYQJSCWSEL-UHFFFAOYSA-N
XLogP3.92
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid 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

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid
CID 136623567
(5Z)-5-(cinnolin-6-ylmethylidene)-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135524001
sodium;2-(2,6-dichlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one;hydride
CID 173098108
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid
CID 173085696
5-[(4-amino-3-hydroxyphenyl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136600364
2-(2,6-dichlorophenyl)imino-5-[[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 136648679
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid
CID 173085863
2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136628070
ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136509892
(5Z)-2-(2,6-dichlorophenyl)imino-5-[(4-piperidin-1-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135435364
ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136642235
(5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 135435341

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid?
The IUPAC name of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid (CID 136648427) is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid?
The canonical SMILES for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid is O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2nnc(C(=O)O)nc2c1.
What is the InChIKey of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid?
The InChIKey is SKWRKYQJSCWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2N5O3S/c19-9-2-1-3-10(20)14(9)22-18-23-16(26)13(29-18)7-8-4-5-11-12(6-8)21-15(17(27)28)25-24-11/h1-7H,(H,27,28)(H,22,23,26).
What are the key properties of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid?
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid has a molecular weight of 446.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid is sourced from PubChem (CID 136648427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).