(5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one

C11H9NOS3 — CID 5287126

IUPAC(5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccsc2)SC1=S
InChIInChI=1S/C11H9NOS3/c1-2-4-12-10(13)9(16-11(12)14)6-8-3-5-15-7-8/h2-3,5-7H,1,4H2/b9-6+
InChIKeyKFQNRNGUTJKOSJ-RMKNXTFCSA-N
MW267.40 g/mol
LogP3.14
Rot. Bonds3

About (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 5287126) has the molecular formula C11H9NOS3 and a molecular weight of 267.40 g/mol. Its IUPAC name is (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID5287126
Molecular FormulaC11H9NOS3
Molecular Weight267.40 g/mol
Exact Mass266.98
IUPAC Name(5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccsc2)SC1=S
InChIInChI=1S/C11H9NOS3/c1-2-4-12-10(13)9(16-11(12)14)6-8-3-5-15-7-8/h2-3,5-7H,1,4H2/b9-6+
InChIKeyKFQNRNGUTJKOSJ-RMKNXTFCSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.14
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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Related Compounds

(5E)-3-ethyl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5737793
(5Z)-3-allyl-5-(thien-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 5456796
3-Allyl-5-(3-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 6342917
(5E)-4-Oxo-5-(3-thienylmethylene)-2-thioxo-3-thiazolidineacetic acid
CID 1250021
2-[(5Z)-4-Oxo-2-sulfanylidene-5-[(thiophen-3-YL)methylidene]-1,3-thiazolidin-3-YL]acetic acid
CID 1250023
2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 135357083
(2E,4E)-1-piperidin-1-yl-5-thiophen-3-ylpenta-2,4-dien-1-one
CID 147938711
(2E,4E)-N-ethyl-5-thiophen-3-ylpenta-2,4-dienamide
CID 162665088
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082
3-Methyl-5-(3-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 2260484
(5E)-3-allyl-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1886131
(5E)-3-(propan-2-yl)-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 5337203

Frequently Asked Questions

What is the IUPAC name of (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 5287126) is (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccsc2)SC1=S.
What is the InChIKey of (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is KFQNRNGUTJKOSJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9NOS3/c1-2-4-12-10(13)9(16-11(12)14)6-8-3-5-15-7-8/h2-3,5-7H,1,4H2/b9-6+.
What are the key properties of (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 267.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 5287126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).