N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

C24H26N2O3S2 — CID 3111915

IUPACN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1ccc(C=C2SC(=S)N(NC(=O)C(C)c3ccc(CC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H26N2O3S2/c1-15(2)13-17-5-9-19(10-6-17)16(3)22(27)25-26-23(28)21(31-24(26)30)14-18-7-11-20(29-4)12-8-18/h5-12,14-16H,13H2,1-4H3,(H,25,27)
InChIKeyUDYWTUSKMCDULA-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.93
Rot. Bonds7

About N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 3111915) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID3111915
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC NameN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1ccc(C=C2SC(=S)N(NC(=O)C(C)c3ccc(CC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H26N2O3S2/c1-15(2)13-17-5-9-19(10-6-17)16(3)22(27)25-26-23(28)21(31-24(26)30)14-18-7-11-20(29-4)12-8-18/h5-12,14-16H,13H2,1-4H3,(H,25,27)
InChIKeyUDYWTUSKMCDULA-UHFFFAOYSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.93
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-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 3111914
4-bromo-N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4054096
2-[4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861887
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211
N-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 126337818
[4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126349490
4-methoxy-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2720105
N-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 46495331
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 5239419
4-methoxy-N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 6049312
methyl 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3770940
N-(4-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631510

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 3111915) is N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide is COc1ccc(C=C2SC(=S)N(NC(=O)C(C)c3ccc(CC(C)C)cc3)C2=O)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is UDYWTUSKMCDULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-15(2)13-17-5-9-19(10-6-17)16(3)22(27)25-26-23(28)21(31-24(26)30)14-18-7-11-20(29-4)12-8-18/h5-12,14-16H,13H2,1-4H3,(H,25,27).
What are the key properties of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 454.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 3111915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).