(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16ClN3OS2 — CID 122713095

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1
InChIInChI=1S/C19H16ClN3OS2/c1-22(2)16-9-5-14(6-10-16)12-21-23-18(24)17(26-19(23)25)11-13-3-7-15(20)8-4-13/h3-12H,1-2H3/b17-11+,21-12+
InChIKeyAUISTSKLOXVQTC-VGPIXTITSA-N
MW401.94 g/mol
LogP4.64
Rot. Bonds4

About (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713095) has the molecular formula C19H16ClN3OS2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713095
Molecular FormulaC19H16ClN3OS2
Molecular Weight401.94 g/mol
Exact Mass401.04
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1
InChIInChI=1S/C19H16ClN3OS2/c1-22(2)16-9-5-14(6-10-16)12-21-23-18(24)17(26-19(23)25)11-13-3-7-15(20)8-4-13/h3-12H,1-2H3/b17-11+,21-12+
InChIKeyAUISTSKLOXVQTC-VGPIXTITSA-N
XLogP4.64
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713490
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753318
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3697862
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
3-[[4-(dimethylamino)phenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3293369
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166284
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3548118
4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713598
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713095) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AUISTSKLOXVQTC-VGPIXTITSA-N. The full InChI is InChI=1S/C19H16ClN3OS2/c1-22(2)16-9-5-14(6-10-16)12-21-23-18(24)17(26-19(23)25)11-13-3-7-15(20)8-4-13/h3-12H,1-2H3/b17-11+,21-12+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.94 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).