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

C16H17N3OS2 — CID 5201952

IUPAC3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile
SMILESCCN1C(=O)C(=Cc2ccc(N(C)CCC#N)cc2)SC1=S
InChIInChI=1S/C16H17N3OS2/c1-3-19-15(20)14(22-16(19)21)11-12-5-7-13(8-6-12)18(2)10-4-9-17/h5-8,11H,3-4,10H2,1-2H3
InChIKeyNBKPZDOLLNYLJU-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.26
Rot. Bonds5

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

3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile (PubChem CID 5201952) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile
PubChem CID5201952
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile
SMILESCCN1C(=O)C(=Cc2ccc(N(C)CCC#N)cc2)SC1=S
InChIInChI=1S/C16H17N3OS2/c1-3-19-15(20)14(22-16(19)21)11-12-5-7-13(8-6-12)18(2)10-4-9-17/h5-8,11H,3-4,10H2,1-2H3
InChIKeyNBKPZDOLLNYLJU-UHFFFAOYSA-N
XLogP3.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
4-[[3-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763211
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459384
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688345
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile (CID 5201952) is 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile is CCN1C(=O)C(=Cc2ccc(N(C)CCC#N)cc2)SC1=S.
What is the InChIKey of 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile?
The InChIKey is NBKPZDOLLNYLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-3-19-15(20)14(22-16(19)21)11-12-5-7-13(8-6-12)18(2)10-4-9-17/h5-8,11H,3-4,10H2,1-2H3.
What are the key properties of 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile?
3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile has a molecular weight of 331.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 5201952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).