5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H9NOS3 — CID 47298359

IUPAC5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H9NOS3/c16-13-12(19-14(17)15-13)7-11-6-10(8-18-11)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)
InChIKeyTYWHMWQNHRROIJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.90
Rot. Bonds2

About 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 47298359) has the molecular formula C14H9NOS3 and a molecular weight of 303.43 g/mol. Its IUPAC name is 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID47298359
Molecular FormulaC14H9NOS3
Molecular Weight303.43 g/mol
Exact Mass302.98
IUPAC Name5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H9NOS3/c16-13-12(19-14(17)15-13)7-11-6-10(8-18-11)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)
InChIKeyTYWHMWQNHRROIJ-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.90
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

(5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid
CID 159961102
(5Z)-5-[[4-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58644580
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357210
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1380155
(5Z)-5-(1-benzothiophen-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19374987
5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874965
(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54603528
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
(5Z)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2180029

Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 47298359) is 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cc(-c2ccccc2)cs1.
What is the InChIKey of 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TYWHMWQNHRROIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NOS3/c16-13-12(19-14(17)15-13)7-11-6-10(8-18-11)9-4-2-1-3-5-9/h1-8H,(H,15,16,17).
What are the key properties of 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 303.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 47298359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).