N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide

C17H20N2O2S2 — CID 45488635

IUPACN-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide
SMILESCCCCN1C(=O)/C(=C/N(C(=O)CC)c2ccccc2)SC1=S
InChIInChI=1S/C17H20N2O2S2/c1-3-5-11-18-16(21)14(23-17(18)22)12-19(15(20)4-2)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b14-12-
InChIKeyGFMAEWNCGSFQEY-OWBHPGMISA-N
MW348.49 g/mol
LogP3.93
Rot. Bonds6

About N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide

N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide (PubChem CID 45488635) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide
PubChem CID45488635
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC NameN-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide
SMILESCCCCN1C(=O)/C(=C/N(C(=O)CC)c2ccccc2)SC1=S
InChIInChI=1S/C17H20N2O2S2/c1-3-5-11-18-16(21)14(23-17(18)22)12-19(15(20)4-2)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b14-12-
InChIKeyGFMAEWNCGSFQEY-OWBHPGMISA-N
XLogP3.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.93
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

Piperidine, 1-((4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolyl)carbonyl)-
CID 866378
5-Methyl-3-phenyl-2-thioxo-4-thiazolidinone
CID 98329
3-[4-(Dimethylamino)phenyl]-5-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 2919611
(5E)-5-(1-ethyl-2(1H)-quinolinylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CID 3124665
3-ethyl-5-[3-(N-methylanilino)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 327529
3-[4-(Dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1321754
3-(4-Bromophenyl)-5-[(dimethylamino)methylidene]-2-thioxo-1,3-thiazolan-4-one
CID 2732118
2-(3-Ethyl-4-oxo-5-((phenylamino)methylene)thiazolidin-2-ylidene)-3-oxo-3-(pyrrolidin-1-yl)propanenitrile
CID 44579009
3-ethyl-5-[2-(1-ethyl-4(1H)-quinolinylidene)ethylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1989678
3-ethyl-5-(1-propyl-2(1H)-quinolinylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 2179475
5-(1-methyl-2(1H)-pyridinylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one
CID 2259949
5-[(Dimethylamino)methylidene]-3-(4-isopropylphenyl)-2-thioxo-1,3-thiazolan-4-one
CID 2732121

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide?
The IUPAC name of N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide (CID 45488635) is N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide.
What is the SMILES notation for N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide?
The canonical SMILES for N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide is CCCCN1C(=O)/C(=C/N(C(=O)CC)c2ccccc2)SC1=S.
What is the InChIKey of N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide?
The InChIKey is GFMAEWNCGSFQEY-OWBHPGMISA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-3-5-11-18-16(21)14(23-17(18)22)12-19(15(20)4-2)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b14-12-.
What are the key properties of N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide?
N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide has a molecular weight of 348.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide is sourced from PubChem (CID 45488635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).