3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H22N2O4S3 — CID 71952362

IUPAC3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21
InChIInChI=1S/C20H22N2O4S3/c1-12(2)7-9-21-15-6-4-3-5-14(15)16(18(21)23)17-19(24)22(20(27)28-17)13-8-10-29(25,26)11-13/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLAMMDDVKSBNLQX-UHFFFAOYSA-N
MW450.61 g/mol
LogP2.84
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71952362) has the molecular formula C20H22N2O4S3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71952362
Molecular FormulaC20H22N2O4S3
Molecular Weight450.61 g/mol
Exact Mass450.07
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21
InChIInChI=1S/C20H22N2O4S3/c1-12(2)7-9-21-15-6-4-3-5-14(15)16(18(21)23)17-19(24)22(20(27)28-17)13-8-10-29(25,26)11-13/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLAMMDDVKSBNLQX-UHFFFAOYSA-N
XLogP2.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6889157
2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 26478169
(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44785598
(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130933
2-[[2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 45126822
2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
CID 6051650
5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23882209
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303255
3-cyclohexyl-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283823
(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75537977
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23861874

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71952362) is 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCN1C(=O)C(=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LAMMDDVKSBNLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S3/c1-12(2)7-9-21-15-6-4-3-5-14(15)16(18(21)23)17-19(24)22(20(27)28-17)13-8-10-29(25,26)11-13/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.61 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71952362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).