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

C18H17BrN2O3S2 — CID 27301509

IUPAC(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O3S2/c1-2-20-13-6-5-10(19)8-12(13)14(16(20)22)15-17(23)21(18(25)26-15)9-11-4-3-7-24-11/h5-6,8,11H,2-4,7,9H2,1H3/b15-14-/t11-/m1/s1
InChIKeyAAPCTTHFXHZRDU-PHIZWAGYSA-N
MW453.38 g/mol
LogP3.57
Rot. Bonds3

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

(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27301509) has the molecular formula C18H17BrN2O3S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID27301509
Molecular FormulaC18H17BrN2O3S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC Name(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O3S2/c1-2-20-13-6-5-10(19)8-12(13)14(16(20)22)15-17(23)21(18(25)26-15)9-11-4-3-7-24-11/h5-6,8,11H,2-4,7,9H2,1H3/b15-14-/t11-/m1/s1
InChIKeyAAPCTTHFXHZRDU-PHIZWAGYSA-N
XLogP3.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.57
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'}

Analyze (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060201
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139233
(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 32884847
(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
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3850101
(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6156830
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301503
(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060217
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6177287
N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 2139458
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1409862

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21.
What is the InChIKey of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AAPCTTHFXHZRDU-PHIZWAGYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S2/c1-2-20-13-6-5-10(19)8-12(13)14(16(20)22)15-17(23)21(18(25)26-15)9-11-4-3-7-24-11/h5-6,8,11H,2-4,7,9H2,1H3/b15-14-/t11-/m1/s1.
What are the key properties of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27301509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).