4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide

C18H15N3O2S2 — CID 4762909

IUPAC4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
SMILESCc1cccc(NC(=O)c2ccc(C=C3SC(=S)N(C)C3=O)cc2)n1
InChIInChI=1S/C18H15N3O2S2/c1-11-4-3-5-15(19-11)20-16(22)13-8-6-12(7-9-13)10-14-17(23)21(2)18(24)25-14/h3-10H,1-2H3,(H,19,20,22)
InChIKeyZJCLCASPFVFSJC-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.47
Rot. Bonds3

About 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide

4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide (PubChem CID 4762909) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
PubChem CID4762909
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
SMILESCc1cccc(NC(=O)c2ccc(C=C3SC(=S)N(C)C3=O)cc2)n1
InChIInChI=1S/C18H15N3O2S2/c1-11-4-3-5-15(19-11)20-16(22)13-8-6-12(7-9-13)10-14-17(23)21(2)18(24)25-14/h3-10H,1-2H3,(H,19,20,22)
InChIKeyZJCLCASPFVFSJC-UHFFFAOYSA-N
XLogP3.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.47
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

4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 7193019
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6207253
N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762860
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6532036
2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
CID 6532043
4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 6207312
(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
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 40851371
11-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]undecanoic acid
CID 6207216
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide (CID 4762909) is 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide is Cc1cccc(NC(=O)c2ccc(C=C3SC(=S)N(C)C3=O)cc2)n1.
What is the InChIKey of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide?
The InChIKey is ZJCLCASPFVFSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-11-4-3-5-15(19-11)20-16(22)13-8-6-12(7-9-13)10-14-17(23)21(2)18(24)25-14/h3-10H,1-2H3,(H,19,20,22).
What are the key properties of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide?
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide has a molecular weight of 369.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 4762909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).