(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H15N3OS3 — CID 168735450

IUPAC(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)SC1=S
InChIInChI=1S/C22H15N3OS3/c1-24-21(26)18(29-22(24)27)13-19-23-20-16(25(19)15-10-6-3-7-11-15)12-17(28-20)14-8-4-2-5-9-14/h2-13H,1H3/b18-13+
InChIKeyIPPGQRPRWJBURA-QGOAFFKASA-N
MW433.58 g/mol
LogP5.59
Rot. Bonds3

About (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 168735450) has the molecular formula C22H15N3OS3 and a molecular weight of 433.58 g/mol. Its IUPAC name is (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID168735450
Molecular FormulaC22H15N3OS3
Molecular Weight433.58 g/mol
Exact Mass433.04
IUPAC Name(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)SC1=S
InChIInChI=1S/C22H15N3OS3/c1-24-21(26)18(29-22(24)27)13-19-23-20-16(25(19)15-10-6-3-7-11-15)12-17(28-20)14-8-4-2-5-9-14/h2-13H,1H3/b18-13+
InChIKeyIPPGQRPRWJBURA-QGOAFFKASA-N
XLogP5.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825
2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174804
4-[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
CID 170174815
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3585983
(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 168735544
(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
CID 168735635
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
(5E)-5-[(4-chloroquinolin-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129577
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
3-[2,5-dimethyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 17186154
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 168735450) is (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)SC1=S.
What is the InChIKey of (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IPPGQRPRWJBURA-QGOAFFKASA-N. The full InChI is InChI=1S/C22H15N3OS3/c1-24-21(26)18(29-22(24)27)13-19-23-20-16(25(19)15-10-6-3-7-11-15)12-17(28-20)14-8-4-2-5-9-14/h2-13H,1H3/b18-13+.
What are the key properties of (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.58 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 168735450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).