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

C12H11NOS3 — CID 1352618

IUPAC(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2sccc2C)SC1=S
InChIInChI=1S/C12H11NOS3/c1-3-5-13-11(14)10(17-12(13)15)7-9-8(2)4-6-16-9/h3-4,6-7H,1,5H2,2H3/b10-7-
InChIKeyMIEYPXOZKDNHJN-YFHOEESVSA-N
MW281.43 g/mol
LogP3.44
Rot. Bonds3

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

(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1352618) has the molecular formula C12H11NOS3 and a molecular weight of 281.43 g/mol. Its IUPAC name is (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1352618
Molecular FormulaC12H11NOS3
Molecular Weight281.43 g/mol
Exact Mass281.00
IUPAC Name(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2sccc2C)SC1=S
InChIInChI=1S/C12H11NOS3/c1-3-5-13-11(14)10(17-12(13)15)7-9-8(2)4-6-16-9/h3-4,6-7H,1,5H2,2H3/b10-7-
InChIKeyMIEYPXOZKDNHJN-YFHOEESVSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1352618) is (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2sccc2C)SC1=S.
What is the InChIKey of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MIEYPXOZKDNHJN-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11NOS3/c1-3-5-13-11(14)10(17-12(13)15)7-9-8(2)4-6-16-9/h3-4,6-7H,1,5H2,2H3/b10-7-.
What are the key properties of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 281.43 g/mol, XLogP of 3.44, 3 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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1352618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).