2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

C17H15N3O5S3 — CID 26478169

IUPAC2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESNC(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21
InChIInChI=1S/C17H15N3O5S3/c18-12(21)7-19-11-4-2-1-3-10(11)13(15(19)22)14-16(23)20(17(26)27-14)9-5-6-28(24,25)8-9/h1-4,9H,5-8H2,(H2,18,21)/b14-13-/t9-/m1/s1
InChIKeySSSXRMKPXVSGKV-WMUVVQJISA-N
MW437.52 g/mol
LogP0.28
Rot. Bonds3

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

2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 26478169) has the molecular formula C17H15N3O5S3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
PubChem CID26478169
Molecular FormulaC17H15N3O5S3
Molecular Weight437.52 g/mol
Exact Mass437.02
IUPAC Name2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESNC(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21
InChIInChI=1S/C17H15N3O5S3/c18-12(21)7-19-11-4-2-1-3-10(11)13(15(19)22)14-16(23)20(17(26)27-14)9-5-6-28(24,25)8-9/h1-4,9H,5-8H2,(H2,18,21)/b14-13-/t9-/m1/s1
InChIKeySSSXRMKPXVSGKV-WMUVVQJISA-N
XLogP0.28
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[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
(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
3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71952362
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
(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
(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
5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23882209
2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 4993793
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44884534
2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3535432

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The IUPAC name of 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) is 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.
What is the SMILES notation for 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The canonical SMILES for 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is NC(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21.
What is the InChIKey of 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The InChIKey is SSSXRMKPXVSGKV-WMUVVQJISA-N. The full InChI is InChI=1S/C17H15N3O5S3/c18-12(21)7-19-11-4-2-1-3-10(11)13(15(19)22)14-16(23)20(17(26)27-14)9-5-6-28(24,25)8-9/h1-4,9H,5-8H2,(H2,18,21)/b14-13-/t9-/m1/s1.
What are the key properties of 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 437.52 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[3-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 26478169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).