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

C16H13NOS3 — CID 6136578

IUPAC(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C16H13NOS3/c1-2-11-6-3-4-8-13(11)17-15(18)14(21-16(17)19)10-12-7-5-9-20-12/h3-10H,2H2,1H3/b14-10+
InChIKeyPDROGIBJOCTMMM-GXDHUFHOSA-N
MW331.49 g/mol
LogP4.72
Rot. Bonds3

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

(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 6136578) has the molecular formula C16H13NOS3 and a molecular weight of 331.49 g/mol. Its IUPAC name is (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID6136578
Molecular FormulaC16H13NOS3
Molecular Weight331.49 g/mol
Exact Mass331.02
IUPAC Name(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C16H13NOS3/c1-2-11-6-3-4-8-13(11)17-15(18)14(21-16(17)19)10-12-7-5-9-20-12/h3-10H,2H2,1H3/b14-10+
InChIKeyPDROGIBJOCTMMM-GXDHUFHOSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 6136578) is (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is PDROGIBJOCTMMM-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NOS3/c1-2-11-6-3-4-8-13(11)17-15(18)14(21-16(17)19)10-12-7-5-9-20-12/h3-10H,2H2,1H3/b14-10+.
What are the key properties of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 331.49 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).