N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide

C23H19N3O3S2 — CID 4969904

IUPACN-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide
SMILESCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C23H19N3O3S2/c1-25(13-16-12-20(27)24-18-6-4-3-5-17(16)18)21(28)15-9-7-14(8-10-15)11-19-22(29)26(2)23(30)31-19/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyPBNJYCSCWIETGR-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.63
Rot. Bonds4

About N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide

N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide (PubChem CID 4969904) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide
PubChem CID4969904
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC NameN-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide
SMILESCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C23H19N3O3S2/c1-25(13-16-12-20(27)24-18-6-4-3-5-17(16)18)21(28)15-9-7-14(8-10-15)11-19-22(29)26(2)23(30)31-19/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyPBNJYCSCWIETGR-UHFFFAOYSA-N
XLogP3.63
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
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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Related Compounds

N-methyl-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide
CID 50739637
N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762916
N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762820
4-bromo-N-[(2-oxo-1H-quinolin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 20896805
N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 91938227
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
11-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]undecanoic acid
CID 6207216
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6207253
N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762815

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide?
The IUPAC name of N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide (CID 4969904) is N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide.
What is the SMILES notation for N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide?
The canonical SMILES for N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide is CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1.
What is the InChIKey of N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide?
The InChIKey is PBNJYCSCWIETGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-25(13-16-12-20(27)24-18-6-4-3-5-17(16)18)21(28)15-9-7-14(8-10-15)11-19-22(29)26(2)23(30)31-19/h3-12H,13H2,1-2H3,(H,24,27).
What are the key properties of N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide?
N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide has a molecular weight of 449.56 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide is sourced from PubChem (CID 4969904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).