(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17BrN2O3S2 — CID 2139124

IUPAC(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C17H17BrN2O3S2/c1-3-6-19-12-5-4-10(18)9-11(12)13(15(19)21)14-16(22)20(7-8-23-2)17(24)25-14/h4-5,9H,3,6-8H2,1-2H3/b14-13-
InChIKeyHTZLYDVJCUAVSC-YPKPFQOOSA-N
MW441.37 g/mol
LogP3.42
Rot. Bonds5

About (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2139124) has the molecular formula C17H17BrN2O3S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2139124
Molecular FormulaC17H17BrN2O3S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC Name(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C17H17BrN2O3S2/c1-3-6-19-12-5-4-10(18)9-11(12)13(15(19)21)14-16(22)20(7-8-23-2)17(24)25-14/h4-5,9H,3,6-8H2,1-2H3/b14-13-
InChIKeyHTZLYDVJCUAVSC-YPKPFQOOSA-N
XLogP3.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2139124) is (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21.
What is the InChIKey of (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HTZLYDVJCUAVSC-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H17BrN2O3S2/c1-3-6-19-12-5-4-10(18)9-11(12)13(15(19)21)14-16(22)20(7-8-23-2)17(24)25-14/h4-5,9H,3,6-8H2,1-2H3/b14-13-.
What are the key properties of (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2139124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).