N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide

C23H21N3O3S2 — CID 2139196

IUPACN-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
SMILESCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S
InChIInChI=1S/C23H21N3O3S2/c1-4-25-22(29)20(31-23(25)30)18-15-10-5-6-11-16(15)26(21(18)28)12-17(27)24-19-13(2)8-7-9-14(19)3/h5-11H,4,12H2,1-3H3,(H,24,27)/b20-18-
InChIKeyFUCSIXRJSDEOLD-ZZEZOPTASA-N
MW451.57 g/mol
LogP3.88
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide (PubChem CID 2139196) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
PubChem CID2139196
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
SMILESCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S
InChIInChI=1S/C23H21N3O3S2/c1-4-25-22(29)20(31-23(25)30)18-15-10-5-6-11-16(15)26(21(18)28)12-17(27)24-19-13(2)8-7-9-14(19)3/h5-11H,4,12H2,1-3H3,(H,24,27)/b20-18-
InChIKeyFUCSIXRJSDEOLD-ZZEZOPTASA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.88
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-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide (CID 2139196) is N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide is CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
The InChIKey is FUCSIXRJSDEOLD-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-4-25-22(29)20(31-23(25)30)18-15-10-5-6-11-16(15)26(21(18)28)12-17(27)24-19-13(2)8-7-9-14(19)3/h5-11H,4,12H2,1-3H3,(H,24,27)/b20-18-.
What are the key properties of N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 2139196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).