4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C24H16N2O3S2 — CID 155517820

IUPAC4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4ccc(C(=O)O)cc4)C3=O)ccc21
InChIInChI=1S/C24H16N2O3S2/c1-25-19-5-3-2-4-17(19)18-12-14(6-11-20(18)25)13-21-22(27)26(24(30)31-21)16-9-7-15(8-10-16)23(28)29/h2-13H,1H3,(H,28,29)/b21-13-
InChIKeyJARGWYFGVKZVTR-BKUYFWCQSA-N
MW444.54 g/mol
LogP5.44
Rot. Bonds3

About 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 155517820) has the molecular formula C24H16N2O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID155517820
Molecular FormulaC24H16N2O3S2
Molecular Weight444.54 g/mol
Exact Mass444.06
IUPAC Name4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4ccc(C(=O)O)cc4)C3=O)ccc21
InChIInChI=1S/C24H16N2O3S2/c1-25-19-5-3-2-4-17(19)18-12-14(6-11-20(18)25)13-21-22(27)26(24(30)31-21)16-9-7-15(8-10-16)23(28)29/h2-13H,1H3,(H,28,29)/b21-13-
InChIKeyJARGWYFGVKZVTR-BKUYFWCQSA-N
XLogP5.44
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 155517820) is 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4ccc(C(=O)O)cc4)C3=O)ccc21.
What is the InChIKey of 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is JARGWYFGVKZVTR-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16N2O3S2/c1-25-19-5-3-2-4-17(19)18-12-14(6-11-20(18)25)13-21-22(27)26(24(30)31-21)16-9-7-15(8-10-16)23(28)29/h2-13H,1H3,(H,28,29)/b21-13-.
What are the key properties of 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 444.54 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 155517820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).