(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15BrN2O4S3 — CID 27303255

IUPAC(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C17H15BrN2O4S3/c1-2-19-12-4-3-9(18)7-11(12)13(15(19)21)14-16(22)20(17(25)26-14)10-5-6-27(23,24)8-10/h3-4,7,10H,2,5-6,8H2,1H3/b14-13-/t10-/m0/s1
InChIKeyJZYUGKHQRVZMAY-DZOVYVGFSA-N
MW487.42 g/mol
LogP2.57
Rot. Bonds2

About (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27303255) has the molecular formula C17H15BrN2O4S3 and a molecular weight of 487.42 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID27303255
Molecular FormulaC17H15BrN2O4S3
Molecular Weight487.42 g/mol
Exact Mass485.94
IUPAC Name(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C17H15BrN2O4S3/c1-2-19-12-4-3-9(18)7-11(12)13(15(19)21)14-16(22)20(17(25)26-14)10-5-6-27(23,24)8-10/h3-4,7,10H,2,5-6,8H2,1H3/b14-13-/t10-/m0/s1
InChIKeyJZYUGKHQRVZMAY-DZOVYVGFSA-N
XLogP2.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 52.57
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

3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71952362
(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
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301509
(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-cyclohexyl-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283823
(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-[(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
(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060201
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
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6247553
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301503

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21.
What is the InChIKey of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JZYUGKHQRVZMAY-DZOVYVGFSA-N. The full InChI is InChI=1S/C17H15BrN2O4S3/c1-2-19-12-4-3-9(18)7-11(12)13(15(19)21)14-16(22)20(17(25)26-14)10-5-6-27(23,24)8-10/h3-4,7,10H,2,5-6,8H2,1H3/b14-13-/t10-/m0/s1.
What are the key properties of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27303255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).