3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H14N2O3S2 — CID 4515365

IUPAC3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(N2C(=O)C(=C3C(=O)N(C)c4ccccc43)SC2=S)c1
InChIInChI=1S/C20H14N2O3S2/c1-11(23)12-6-5-7-13(10-12)22-19(25)17(27-20(22)26)16-14-8-3-4-9-15(14)21(2)18(16)24/h3-10H,1-2H3
InChIKeyWOXVNPXXXMTPDT-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.64
Rot. Bonds2

About 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4515365) has the molecular formula C20H14N2O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4515365
Molecular FormulaC20H14N2O3S2
Molecular Weight394.48 g/mol
Exact Mass394.04
IUPAC Name3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(N2C(=O)C(=C3C(=O)N(C)c4ccccc43)SC2=S)c1
InChIInChI=1S/C20H14N2O3S2/c1-11(23)12-6-5-7-13(10-12)22-19(25)17(27-20(22)26)16-14-8-3-4-9-15(14)21(2)18(16)24/h3-10H,1-2H3
InChIKeyWOXVNPXXXMTPDT-UHFFFAOYSA-N
XLogP3.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
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

5-(1-methyl-2-oxoindol-3-ylidene)-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377522
(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6201077
3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3316331
methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841241
N-[(5E)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 23861760
3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3739906
5-(1-methyl-2-oxoindol-3-ylidene)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350406
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6137087
2-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 3800972
2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5155956

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4515365) is 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1cccc(N2C(=O)C(=C3C(=O)N(C)c4ccccc43)SC2=S)c1.
What is the InChIKey of 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WOXVNPXXXMTPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S2/c1-11(23)12-6-5-7-13(10-12)22-19(25)17(27-20(22)26)16-14-8-3-4-9-15(14)21(2)18(16)24/h3-10H,1-2H3.
What are the key properties of 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).