4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide

C19H21N3O2S3 — CID 17033829

IUPAC4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
SMILESCc1cccc(Cc2cnc(NC(=O)CCCN3C(=O)C(C)SC3=S)s2)c1
InChIInChI=1S/C19H21N3O2S3/c1-12-5-3-6-14(9-12)10-15-11-20-18(27-15)21-16(23)7-4-8-22-17(24)13(2)26-19(22)25/h3,5-6,9,11,13H,4,7-8,10H2,1-2H3,(H,20,21,23)
InChIKeyMJSGARDLDNOWGR-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.01
Rot. Bonds7

About 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide

4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide (PubChem CID 17033829) has the molecular formula C19H21N3O2S3 and a molecular weight of 419.60 g/mol. Its IUPAC name is 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
PubChem CID17033829
Molecular FormulaC19H21N3O2S3
Molecular Weight419.60 g/mol
Exact Mass419.08
IUPAC Name4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
SMILESCc1cccc(Cc2cnc(NC(=O)CCCN3C(=O)C(C)SC3=S)s2)c1
InChIInChI=1S/C19H21N3O2S3/c1-12-5-3-6-14(9-12)10-15-11-20-18(27-15)21-16(23)7-4-8-22-17(24)13(2)26-19(22)25/h3,5-6,9,11,13H,4,7-8,10H2,1-2H3,(H,20,21,23)
InChIKeyMJSGARDLDNOWGR-UHFFFAOYSA-N
XLogP4.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 17033483
4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 1226051
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 2248066
N-(5-benzyl-1,3-thiazol-2-yl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033490
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17033923
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 26011114
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17404860
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide
CID 3109910
3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4760159
3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17033669
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide
CID 6201596

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide (CID 17033829) is 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide is Cc1cccc(Cc2cnc(NC(=O)CCCN3C(=O)C(C)SC3=S)s2)c1.
What is the InChIKey of 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?
The InChIKey is MJSGARDLDNOWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S3/c1-12-5-3-6-14(9-12)10-15-11-20-18(27-15)21-16(23)7-4-8-22-17(24)13(2)26-19(22)25/h3,5-6,9,11,13H,4,7-8,10H2,1-2H3,(H,20,21,23).
What are the key properties of 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?
4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide has a molecular weight of 419.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 17033829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).