5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14ClFN2OS2 — CID 1498682

IUPAC5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(N2C(=O)C(=Cc3c(F)cccc3Cl)SC2=S)cc1
InChIInChI=1S/C18H14ClFN2OS2/c1-21(2)11-6-8-12(9-7-11)22-17(23)16(25-18(22)24)10-13-14(19)4-3-5-15(13)20/h3-10H,1-2H3
InChIKeyYODILJITDKDCHN-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.95
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1498682) has the molecular formula C18H14ClFN2OS2 and a molecular weight of 392.91 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1498682
Molecular FormulaC18H14ClFN2OS2
Molecular Weight392.91 g/mol
Exact Mass392.02
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(N2C(=O)C(=Cc3c(F)cccc3Cl)SC2=S)cc1
InChIInChI=1S/C18H14ClFN2OS2/c1-21(2)11-6-8-12(9-7-11)22-17(23)16(25-18(22)24)10-13-14(19)4-3-5-15(13)20/h3-10H,1-2H3
InChIKeyYODILJITDKDCHN-UHFFFAOYSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18839009
5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372959
(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339048
3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5052247
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344342
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719747
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345756
(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713710
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498607
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356554
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334892

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1498682) is 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(N2C(=O)C(=Cc3c(F)cccc3Cl)SC2=S)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YODILJITDKDCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS2/c1-21(2)11-6-8-12(9-7-11)22-17(23)16(25-18(22)24)10-13-14(19)4-3-5-15(13)20/h3-10H,1-2H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 392.91 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1498682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).