(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid

C11H7NO3S2 — CID 34552324

IUPAC(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid
SMILESO=C(O)/C=C1/SC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C11H7NO3S2/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)/b8-6+
InChIKeyYIILBEALCVBBNA-SOFGYWHQSA-N
MW265.31 g/mol
LogP2.02
Rot. Bonds2

About (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid

(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid (PubChem CID 34552324) has the molecular formula C11H7NO3S2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid
PubChem CID34552324
Molecular FormulaC11H7NO3S2
Molecular Weight265.31 g/mol
Exact Mass264.99
IUPAC Name(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid
SMILESO=C(O)/C=C1/SC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C11H7NO3S2/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)/b8-6+
InChIKeyYIILBEALCVBBNA-SOFGYWHQSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.02
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-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3097390
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2732120
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 2937852
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564692
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
(5Z)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390291
3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2787970
(5E)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390290
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid?
The IUPAC name of (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid (CID 34552324) is (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid is O=C(O)/C=C1/SC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid?
The InChIKey is YIILBEALCVBBNA-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H7NO3S2/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)/b8-6+.
What are the key properties of (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid?
(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid has a molecular weight of 265.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid is sourced from PubChem (CID 34552324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).