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

C17H15NOS3 — CID 1372568

IUPAC(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O
InChIInChI=1S/C17H15NOS3/c1-12-8-10-21-14(12)11-15-16(19)18(17(20)22-15)9-7-13-5-3-2-4-6-13/h2-6,8,10-11H,7,9H2,1H3/b15-11-
InChIKeyLSVOLEMLOWUGNC-PTNGSMBKSA-N
MW345.51 g/mol
LogP4.50
Rot. Bonds4

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

(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1372568) has the molecular formula C17H15NOS3 and a molecular weight of 345.51 g/mol. Its IUPAC name is (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1372568
Molecular FormulaC17H15NOS3
Molecular Weight345.51 g/mol
Exact Mass345.03
IUPAC Name(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O
InChIInChI=1S/C17H15NOS3/c1-12-8-10-21-14(12)11-15-16(19)18(17(20)22-15)9-7-13-5-3-2-4-6-13/h2-6,8,10-11H,7,9H2,1H3/b15-11-
InChIKeyLSVOLEMLOWUGNC-PTNGSMBKSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
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

(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873652
3-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1373031
2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
4-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199031
methyl 3-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198573
(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2731116
(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821302
(5Z)-3-(2-phenylethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131921
4-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527906
4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 119054003
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1309329

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1372568) is (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccsc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LSVOLEMLOWUGNC-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H15NOS3/c1-12-8-10-21-14(12)11-15-16(19)18(17(20)22-15)9-7-13-5-3-2-4-6-13/h2-6,8,10-11H,7,9H2,1H3/b15-11-.
What are the key properties of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 345.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1372568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).