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

C16H13NO2S3 — CID 139814897

IUPAC5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2ccc(C=C3SC(=S)N(C)C3=O)s2)cc1
InChIInChI=1S/C16H13NO2S3/c1-17-15(18)14(22-16(17)20)9-12-7-8-13(21-12)10-3-5-11(19-2)6-4-10/h3-9H,1-2H3
InChIKeyPEAJWJZCIVUCAM-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.25
Rot. Bonds3

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

5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 139814897) has the molecular formula C16H13NO2S3 and a molecular weight of 347.49 g/mol. Its IUPAC name is 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID139814897
Molecular FormulaC16H13NO2S3
Molecular Weight347.49 g/mol
Exact Mass347.01
IUPAC Name5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2ccc(C=C3SC(=S)N(C)C3=O)s2)cc1
InChIInChI=1S/C16H13NO2S3/c1-17-15(18)14(22-16(17)20)9-12-7-8-13(21-12)10-3-5-11(19-2)6-4-10/h3-9H,1-2H3
InChIKeyPEAJWJZCIVUCAM-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896088
(5Z)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1313152
5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2865365
(5Z)-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 88888385
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-5-[[5-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331882
(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129578
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
(5E)-5-[(5-methoxy-1,2-dimethylindol-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71708773
(5Z)-2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233181
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233182

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 139814897) is 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2ccc(C=C3SC(=S)N(C)C3=O)s2)cc1.
What is the InChIKey of 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PEAJWJZCIVUCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S3/c1-17-15(18)14(22-16(17)20)9-12-7-8-13(21-12)10-3-5-11(19-2)6-4-10/h3-9H,1-2H3.
What are the key properties of 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 347.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 139814897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).