2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C21H20N2O3S2 — CID 7559681

IUPAC2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCN(CC)c1ccc(N2C(=O)/C(=C/c3ccccc3C(=O)O)SC2=S)cc1
InChIInChI=1S/C21H20N2O3S2/c1-3-22(4-2)15-9-11-16(12-10-15)23-19(24)18(28-21(23)27)13-14-7-5-6-8-17(14)20(25)26/h5-13H,3-4H2,1-2H3,(H,25,26)/b18-13-
InChIKeyHFLBHEPAHSEKIM-AQTBWJFISA-N
MW412.54 g/mol
LogP4.64
Rot. Bonds6

About 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 7559681) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID7559681
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCN(CC)c1ccc(N2C(=O)/C(=C/c3ccccc3C(=O)O)SC2=S)cc1
InChIInChI=1S/C21H20N2O3S2/c1-3-22(4-2)15-9-11-16(12-10-15)23-19(24)18(28-21(23)27)13-14-7-5-6-8-17(14)20(25)26/h5-13H,3-4H2,1-2H3,(H,25,26)/b18-13-
InChIKeyHFLBHEPAHSEKIM-AQTBWJFISA-N
XLogP4.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410405
2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 58248417
2-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410411
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381
3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2882943
2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87306590
3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3118785
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1238533
4-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 9353406
5-[[4-(diethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906289
2-[(E)-[3-(2-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410383
3-[4-(diethylamino)phenyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3818873

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 7559681) is 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccccc3C(=O)O)SC2=S)cc1.
What is the InChIKey of 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is HFLBHEPAHSEKIM-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-3-22(4-2)15-9-11-16(12-10-15)23-19(24)18(28-21(23)27)13-14-7-5-6-8-17(14)20(25)26/h5-13H,3-4H2,1-2H3,(H,25,26)/b18-13-.
What are the key properties of 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 412.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 7559681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).