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

C21H15NO2S3 — CID 4649826

IUPAC5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1C=C1SC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C21H15NO2S3/c1-14-11-12-26-18(14)13-19-20(23)22(21(25)27-19)15-7-9-17(10-8-15)24-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeySDMIVYMMOIJHSA-UHFFFAOYSA-N
MW409.56 g/mol
LogP6.25
Rot. Bonds4

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

5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4649826) has the molecular formula C21H15NO2S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4649826
Molecular FormulaC21H15NO2S3
Molecular Weight409.56 g/mol
Exact Mass409.03
IUPAC Name5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1C=C1SC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C21H15NO2S3/c1-14-11-12-26-18(14)13-19-20(23)22(21(25)27-19)15-7-9-17(10-8-15)24-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeySDMIVYMMOIJHSA-UHFFFAOYSA-N
XLogP6.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 56.25
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

(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372568
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873652
2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126249027
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445
N-(3,5-dimethylphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126239882
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381
methyl 3-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198573

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4649826) is 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccsc1C=C1SC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SDMIVYMMOIJHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S3/c1-14-11-12-26-18(14)13-19-20(23)22(21(25)27-19)15-7-9-17(10-8-15)24-16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.56 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylthiophen-2-yl)methylidene]-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4649826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).