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

C9H7NOS3 — CID 1269595

IUPAC(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1/SC(=S)NC1=O
InChIInChI=1S/C9H7NOS3/c1-5-2-3-13-6(5)4-7-8(11)10-9(12)14-7/h2-4H,1H3,(H,10,11,12)/b7-4+
InChIKeyBPDHNUJGWAMQFM-QPJJXVBHSA-N
MW241.36 g/mol
LogP2.55
Rot. Bonds1

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

(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1269595) has the molecular formula C9H7NOS3 and a molecular weight of 241.36 g/mol. Its IUPAC name is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1269595
Molecular FormulaC9H7NOS3
Molecular Weight241.36 g/mol
Exact Mass240.97
IUPAC Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1/SC(=S)NC1=O
InChIInChI=1S/C9H7NOS3/c1-5-2-3-13-6(5)4-7-8(11)10-9(12)14-7/h2-4H,1H3,(H,10,11,12)/b7-4+
InChIKeyBPDHNUJGWAMQFM-QPJJXVBHSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.55
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-[(2,5-dimethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357377
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
(5Z)-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135889358
(5Z)-2-(4-chlorophenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135435735
(5Z)-2-(4-ethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628694
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137035811
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159654137
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
(5E)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 45052909

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1269595) is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccsc1/C=C1/SC(=S)NC1=O.
What is the InChIKey of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BPDHNUJGWAMQFM-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H7NOS3/c1-5-2-3-13-6(5)4-7-8(11)10-9(12)14-7/h2-4H,1H3,(H,10,11,12)/b7-4+.
What are the key properties of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 241.36 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1269595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).