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

C22H19N3O3S2 — CID 3588848

IUPACN-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(C)C3=O)c3ccccc32)cc1C
InChIInChI=1S/C22H19N3O3S2/c1-12-8-9-14(10-13(12)2)23-17(26)11-25-16-7-5-4-6-15(16)18(20(25)27)19-21(28)24(3)22(29)30-19/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyNQNQMDDHEPFSGD-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.49
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide (PubChem CID 3588848) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
PubChem CID3588848
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC NameN-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(C)C3=O)c3ccccc32)cc1C
InChIInChI=1S/C22H19N3O3S2/c1-12-8-9-14(10-13(12)2)23-17(26)11-25-16-7-5-4-6-15(16)18(20(25)27)19-21(28)24(3)22(29)30-19/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyNQNQMDDHEPFSGD-UHFFFAOYSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.49
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-(3,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3803003
ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 3698270
2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3864558
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 1328026
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3835633
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
CID 3725800
N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 3414282
2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1390004
3-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3751886
3-[(5E)-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2060779
2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3805052
N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3869774

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide (CID 3588848) is N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(C)C3=O)c3ccccc32)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
The InChIKey is NQNQMDDHEPFSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-12-8-9-14(10-13(12)2)23-17(26)11-25-16-7-5-4-6-15(16)18(20(25)27)19-21(28)24(3)22(29)30-19/h4-10H,11H2,1-3H3,(H,23,26).
What are the key properties of N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3588848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).