3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid

C16H11N5O3S2 — CID 127031506

IUPAC3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cc3ccccc3n3nnnc23)SC1=S
InChIInChI=1S/C16H11N5O3S2/c22-13(23)5-6-20-15(24)12(26-16(20)25)8-10-7-9-3-1-2-4-11(9)21-14(10)17-18-19-21/h1-4,7-8H,5-6H2,(H,22,23)/b12-8-
InChIKeyCSDSAVSCIJMZCY-WQLSENKSSA-N
MW385.43 g/mol
LogP1.95
Rot. Bonds4

About 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 127031506) has the molecular formula C16H11N5O3S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID127031506
Molecular FormulaC16H11N5O3S2
Molecular Weight385.43 g/mol
Exact Mass385.03
IUPAC Name3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cc3ccccc3n3nnnc23)SC1=S
InChIInChI=1S/C16H11N5O3S2/c22-13(23)5-6-20-15(24)12(26-16(20)25)8-10-7-9-3-1-2-4-11(9)21-14(10)17-18-19-21/h1-4,7-8H,5-6H2,(H,22,23)/b12-8-
InChIKeyCSDSAVSCIJMZCY-WQLSENKSSA-N
XLogP1.95
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 134138850
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6236877
3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 56985050
3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126102214
3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 3754750
6-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2011221
3-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2015276
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid (CID 127031506) is 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cc3ccccc3n3nnnc23)SC1=S.
What is the InChIKey of 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is CSDSAVSCIJMZCY-WQLSENKSSA-N. The full InChI is InChI=1S/C16H11N5O3S2/c22-13(23)5-6-20-15(24)12(26-16(20)25)8-10-7-9-3-1-2-4-11(9)21-14(10)17-18-19-21/h1-4,7-8H,5-6H2,(H,22,23)/b12-8-.
What are the key properties of 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 385.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-4-oxo-2-sulfanylidene-5-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 127031506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).