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

C19H22N2O2S2 — CID 4762820

IUPACN-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)C(=Cc2ccc(C(=O)N(C)C3CCCCC3)cc2)SC1=S
InChIInChI=1S/C19H22N2O2S2/c1-20(15-6-4-3-5-7-15)17(22)14-10-8-13(9-11-14)12-16-18(23)21(2)19(24)25-16/h8-12,15H,3-7H2,1-2H3
InChIKeySUYSPMVHWJIYTG-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.92
Rot. Bonds3

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

N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 4762820) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID4762820
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC NameN-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)C(=Cc2ccc(C(=O)N(C)C3CCCCC3)cc2)SC1=S
InChIInChI=1S/C19H22N2O2S2/c1-20(15-6-4-3-5-7-15)17(22)14-10-8-13(9-11-14)12-16-18(23)21(2)19(24)25-16/h8-12,15H,3-7H2,1-2H3
InChIKeySUYSPMVHWJIYTG-UHFFFAOYSA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.92
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

4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide
CID 71957605
3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762896
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4975915
methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 18774071
(2R,4R)-4-hydroxy-1-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 7657305
(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207289
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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 4762820) is N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is CN1C(=O)C(=Cc2ccc(C(=O)N(C)C3CCCCC3)cc2)SC1=S.
What is the InChIKey of N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is SUYSPMVHWJIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-20(15-6-4-3-5-7-15)17(22)14-10-8-13(9-11-14)12-16-18(23)21(2)19(24)25-16/h8-12,15H,3-7H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 374.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 4762820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).