(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H14N2OS3 — CID 59150822

IUPAC(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2sc(C)nc2-c2ccccc2)SC1=S
InChIInChI=1S/C16H14N2OS3/c1-3-18-15(19)13(22-16(18)20)9-12-14(17-10(2)21-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b13-9-
InChIKeyBOXKQWZZSMTWPC-LCYFTJDESA-N
MW346.50 g/mol
LogP4.34
Rot. Bonds3

About (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 59150822) has the molecular formula C16H14N2OS3 and a molecular weight of 346.50 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID59150822
Molecular FormulaC16H14N2OS3
Molecular Weight346.50 g/mol
Exact Mass346.03
IUPAC Name(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2sc(C)nc2-c2ccccc2)SC1=S
InChIInChI=1S/C16H14N2OS3/c1-3-18-15(19)13(22-16(18)20)9-12-14(17-10(2)21-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b13-9-
InChIKeyBOXKQWZZSMTWPC-LCYFTJDESA-N
XLogP4.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 59150822) is (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2sc(C)nc2-c2ccccc2)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BOXKQWZZSMTWPC-LCYFTJDESA-N. The full InChI is InChI=1S/C16H14N2OS3/c1-3-18-15(19)13(22-16(18)20)9-12-14(17-10(2)21-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b13-9-.
What are the key properties of (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 346.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 59150822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).