2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C18H20N2O3S2 — CID 22269767

IUPAC2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCN1CCc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21
InChIInChI=1S/C18H20N2O3S2/c1-2-3-7-19-8-6-13-9-12(4-5-14(13)19)10-15-17(23)20(11-16(21)22)18(24)25-15/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,21,22)/b15-10-
InChIKeyJFNJKPJZKKQLEQ-GDNBJRDFSA-N
MW376.50 g/mol
LogP3.13
Rot. Bonds6

About 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 22269767) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID22269767
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCN1CCc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21
InChIInChI=1S/C18H20N2O3S2/c1-2-3-7-19-8-6-13-9-12(4-5-14(13)19)10-15-17(23)20(11-16(21)22)18(24)25-15/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,21,22)/b15-10-
InChIKeyJFNJKPJZKKQLEQ-GDNBJRDFSA-N
XLogP3.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59464788
2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76652371
2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 123958249
2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57409184
2-[(5E)-4-oxo-5-[(4-propyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 118668667
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 99885892
4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654898
2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3715102

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 22269767) is 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCN1CCc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21.
What is the InChIKey of 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JFNJKPJZKKQLEQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-2-3-7-19-8-6-13-9-12(4-5-14(13)19)10-15-17(23)20(11-16(21)22)18(24)25-15/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,21,22)/b15-10-.
What are the key properties of 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 22269767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).