N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide

C14H14N2O2S2 — CID 6230404

IUPACN-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide
SMILESCCN1SC(=O)/C(=C\N(C(C)=O)c2ccccc2)C1=S
InChIInChI=1S/C14H14N2O2S2/c1-3-16-13(19)12(14(18)20-16)9-15(10(2)17)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9-
InChIKeyQGSLOHFYJJMZBO-XFXZXTDPSA-N
MW306.41 g/mol
LogP2.76
Rot. Bonds3

About N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide

N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide (PubChem CID 6230404) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide
PubChem CID6230404
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC NameN-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide
SMILESCCN1SC(=O)/C(=C\N(C(C)=O)c2ccccc2)C1=S
InChIInChI=1S/C14H14N2O2S2/c1-3-16-13(19)12(14(18)20-16)9-15(10(2)17)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9-
InChIKeyQGSLOHFYJJMZBO-XFXZXTDPSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide?
The IUPAC name of N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide (CID 6230404) is N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide.
What is the SMILES notation for N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide?
The canonical SMILES for N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide is CCN1SC(=O)/C(=C\N(C(C)=O)c2ccccc2)C1=S.
What is the InChIKey of N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide?
The InChIKey is QGSLOHFYJJMZBO-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-3-16-13(19)12(14(18)20-16)9-15(10(2)17)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9-.
What are the key properties of N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide?
N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide has a molecular weight of 306.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide is sourced from PubChem (CID 6230404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).