5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14BrClN2OS2 — CID 74373687

IUPAC5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(Cl)ccc1NCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C18H14BrClN2OS2/c1-11-8-14(20)6-7-15(11)21-10-22-17(23)16(25-18(22)24)9-12-2-4-13(19)5-3-12/h2-9,21H,10H2,1H3
InChIKeyKMIJZVOLXJYJRT-UHFFFAOYSA-N
MW453.81 g/mol
LogP5.68
Rot. Bonds4

About 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 74373687) has the molecular formula C18H14BrClN2OS2 and a molecular weight of 453.81 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID74373687
Molecular FormulaC18H14BrClN2OS2
Molecular Weight453.81 g/mol
Exact Mass451.94
IUPAC Name5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(Cl)ccc1NCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C18H14BrClN2OS2/c1-11-8-14(20)6-7-15(11)21-10-22-17(23)16(25-18(22)24)9-12-2-4-13(19)5-3-12/h2-9,21H,10H2,1H3
InChIKeyKMIJZVOLXJYJRT-UHFFFAOYSA-N
XLogP5.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.81
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5020112
(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902744
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
(5E)-3-[(4-bromoanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2313114
5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3610037
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16629639
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902153
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 74373687) is 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1NCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S.
What is the InChIKey of 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KMIJZVOLXJYJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2OS2/c1-11-8-14(20)6-7-15(11)21-10-22-17(23)16(25-18(22)24)9-12-2-4-13(19)5-3-12/h2-9,21H,10H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.81 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 74373687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).