(5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one

C20H19ClN6OS — CID 135512565

IUPAC(5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)CCn1nnc2ccc(/C=C3/S/C(=N\c4ccccc4Cl)NC3=O)cc21
InChIInChI=1S/C20H19ClN6OS/c1-26(2)9-10-27-17-11-13(7-8-16(17)24-25-27)12-18-19(28)23-20(29-18)22-15-6-4-3-5-14(15)21/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,28)/b18-12+
InChIKeyMKGJOGWSUPAXRQ-LDADJPATSA-N
MW426.93 g/mol
LogP3.54
Rot. Bonds5

About (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135512565) has the molecular formula C20H19ClN6OS and a molecular weight of 426.93 g/mol. Its IUPAC name is (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135512565
Molecular FormulaC20H19ClN6OS
Molecular Weight426.93 g/mol
Exact Mass426.10
IUPAC Name(5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)CCn1nnc2ccc(/C=C3/S/C(=N\c4ccccc4Cl)NC3=O)cc21
InChIInChI=1S/C20H19ClN6OS/c1-26(2)9-10-27-17-11-13(7-8-16(17)24-25-27)12-18-19(28)23-20(29-18)22-15-6-4-3-5-14(15)21/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,28)/b18-12+
InChIKeyMKGJOGWSUPAXRQ-LDADJPATSA-N
XLogP3.54
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135437817
(5E)-2-(2-chlorophenyl)imino-5-[[2-methyl-3-(2-piperidin-1-ylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 135445213
2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 136592093
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979
5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 136660220
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
(5E)-2-(2-chlorophenyl)imino-5-[[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 135490073
(5Z)-2-(2-chlorophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171983322
(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
(5Z)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrosophenyl)methylidene]-1,3-thiazolidin-4-one
CID 143537188
(5E)-2-(2-chlorophenyl)imino-5-[(3-fluoro-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135745031

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one (CID 135512565) is (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one is CN(C)CCn1nnc2ccc(/C=C3/S/C(=N\c4ccccc4Cl)NC3=O)cc21.
What is the InChIKey of (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MKGJOGWSUPAXRQ-LDADJPATSA-N. The full InChI is InChI=1S/C20H19ClN6OS/c1-26(2)9-10-27-17-11-13(7-8-16(17)24-25-27)12-18-19(28)23-20(29-18)22-15-6-4-3-5-14(15)21/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,28)/b18-12+.
What are the key properties of (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 426.93 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135512565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).