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

C18H18N4O2S3 — CID 6207312

IUPAC4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)s1
InChIInChI=1S/C18H18N4O2S3/c1-10(2)8-14-20-21-17(27-14)19-15(23)12-6-4-11(5-7-12)9-13-16(24)22(3)18(25)26-13/h4-7,9-10H,8H2,1-3H3,(H,19,21,23)/b13-9-
InChIKeyWUZKQZVTSQBTJZ-LCYFTJDESA-N
MW418.57 g/mol
LogP3.82
Rot. Bonds5

About 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

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 (PubChem CID 6207312) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID6207312
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC Name4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)s1
InChIInChI=1S/C18H18N4O2S3/c1-10(2)8-14-20-21-17(27-14)19-15(23)12-6-4-11(5-7-12)9-13-16(24)22(3)18(25)26-13/h4-7,9-10H,8H2,1-3H3,(H,19,21,23)/b13-9-
InChIKeyWUZKQZVTSQBTJZ-LCYFTJDESA-N
XLogP3.82
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4758278
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 4762909
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6207253
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2906586
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 162395752
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 40851371
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 6204128
3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 6204253
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657265
N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762860
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2905461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1nnc(NC(=O)c2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)s1.
What is the InChIKey of 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?
The InChIKey is WUZKQZVTSQBTJZ-LCYFTJDESA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-10(2)8-14-20-21-17(27-14)19-15(23)12-6-4-11(5-7-12)9-13-16(24)22(3)18(25)26-13/h4-7,9-10H,8H2,1-3H3,(H,19,21,23)/b13-9-.
What are the key properties of 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?
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 has a molecular weight of 418.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6207312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).