(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H11BrN2O3S2 — CID 6201077

IUPAC(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2\SC(=S)N(c3cccc(O)c3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H11BrN2O3S2/c1-20-13-6-5-9(19)7-12(13)14(16(20)23)15-17(24)21(18(25)26-15)10-3-2-4-11(22)8-10/h2-8,22H,1H3/b15-14-
InChIKeySQVLHTCDRNCHKI-PFONDFGASA-N
MW447.34 g/mol
LogP3.91
Rot. Bonds1

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

(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6201077) has the molecular formula C18H11BrN2O3S2 and a molecular weight of 447.34 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6201077
Molecular FormulaC18H11BrN2O3S2
Molecular Weight447.34 g/mol
Exact Mass445.94
IUPAC Name(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2\SC(=S)N(c3cccc(O)c3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H11BrN2O3S2/c1-20-13-6-5-9(19)7-12(13)14(16(20)23)15-17(24)21(18(25)26-15)10-3-2-4-11(22)8-10/h2-8,22H,1H3/b15-14-
InChIKeySQVLHTCDRNCHKI-PFONDFGASA-N
XLogP3.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

3-(3-acetylphenyl)-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515365
5-(1-methyl-2-oxoindol-3-ylidene)-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377522
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1394233
methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841241
(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
3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2142578
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3850101
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6177287
(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6156830
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6247553

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6201077) is (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C2\SC(=S)N(c3cccc(O)c3)C2=O)c2cc(Br)ccc21.
What is the InChIKey of (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SQVLHTCDRNCHKI-PFONDFGASA-N. The full InChI is InChI=1S/C18H11BrN2O3S2/c1-20-13-6-5-9(19)7-12(13)14(16(20)23)15-17(24)21(18(25)26-15)10-3-2-4-11(22)8-10/h2-8,22H,1H3/b15-14-.
What are the key properties of (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 447.34 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6201077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).