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

C12H13NOS3 — CID 1350366

IUPAC(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1\SC(=S)N(C(C)C)C1=O
InChIInChI=1S/C12H13NOS3/c1-7(2)13-11(14)10(17-12(13)15)6-9-8(3)4-5-16-9/h4-7H,1-3H3/b10-6-
InChIKeyVRCIWWHKQHDKIS-POHAHGRESA-N
MW283.44 g/mol
LogP3.67
Rot. Bonds2

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

(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1350366) has the molecular formula C12H13NOS3 and a molecular weight of 283.44 g/mol. Its IUPAC name is (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1350366
Molecular FormulaC12H13NOS3
Molecular Weight283.44 g/mol
Exact Mass283.02
IUPAC Name(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1\SC(=S)N(C(C)C)C1=O
InChIInChI=1S/C12H13NOS3/c1-7(2)13-11(14)10(17-12(13)15)6-9-8(3)4-5-16-9/h4-7H,1-3H3/b10-6-
InChIKeyVRCIWWHKQHDKIS-POHAHGRESA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.67
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)-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
(2Z,5Z)-3-ethyl-2-(ethylimino)-5-[(3-methylthien-2-yl)methylene]-1,3-thiazolidin-4-one
CID 5955327
3-Allyl-5-(3-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 6342917
5-[(3-Methyl-2-thienyl)methylene]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1210787
(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
(5Z)-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 5916927
3-(1,1-Dioxidotetrahydro-3-thienyl)-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 5721301
(E)-N,N-diethyl-3-thiophen-2-ylprop-2-enamide
CID 2313985
3-Methyl-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolan-4-one
CID 1550686
(Z)-3-phenethyl-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-4-one
CID 1720469
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344231

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1350366) is (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccsc1/C=C1\SC(=S)N(C(C)C)C1=O.
What is the InChIKey of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VRCIWWHKQHDKIS-POHAHGRESA-N. The full InChI is InChI=1S/C12H13NOS3/c1-7(2)13-11(14)10(17-12(13)15)6-9-8(3)4-5-16-9/h4-7H,1-3H3/b10-6-.
What are the key properties of (5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 283.44 g/mol, XLogP of 3.67, 2 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-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1350366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).