N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

C25H25N3O3S2 — CID 2139143

IUPACN-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C25H25N3O3S2/c1-14(2)12-28-24(31)22(33-25(28)32)21-17-7-5-6-8-19(17)27(23(21)30)13-20(29)26-18-10-9-15(3)11-16(18)4/h5-11,14H,12-13H2,1-4H3,(H,26,29)/b22-21-
InChIKeyXTCPGJGNSJOIPO-DQRAZIAOSA-N
MW479.63 g/mol
LogP4.52
Rot. Bonds5

About N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 2139143) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
PubChem CID2139143
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC NameN-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C25H25N3O3S2/c1-14(2)12-28-24(31)22(33-25(28)32)21-17-7-5-6-8-19(17)27(23(21)30)13-20(29)26-18-10-9-15(3)11-16(18)4/h5-11,14H,12-13H2,1-4H3,(H,26,29)/b22-21-
InChIKeyXTCPGJGNSJOIPO-DQRAZIAOSA-N
XLogP4.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 2139143) is N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The InChIKey is XTCPGJGNSJOIPO-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-14(2)12-28-24(31)22(33-25(28)32)21-17-7-5-6-8-19(17)27(23(21)30)13-20(29)26-18-10-9-15(3)11-16(18)4/h5-11,14H,12-13H2,1-4H3,(H,26,29)/b22-21-.
What are the key properties of N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 2139143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).