3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C23H18FN3O4S2 — CID 3922960

IUPAC3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18FN3O4S2/c24-15-6-8-16(9-7-15)26-23-27(13-18-5-2-10-32-18)21(29)19(33-23)12-20(28)25-17-4-1-3-14(11-17)22(30)31/h1-11,19H,12-13H2,(H,25,28)(H,30,31)/b26-23-
InChIKeyZIZMDLFZECIGBZ-RWEWTDSWSA-N
MW483.55 g/mol
LogP4.75
Rot. Bonds7

About 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 3922960) has the molecular formula C23H18FN3O4S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID3922960
Molecular FormulaC23H18FN3O4S2
Molecular Weight483.55 g/mol
Exact Mass483.07
IUPAC Name3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18FN3O4S2/c24-15-6-8-16(9-7-15)26-23-27(13-18-5-2-10-32-18)21(29)19(33-23)12-20(28)25-17-4-1-3-14(11-17)22(30)31/h1-11,19H,12-13H2,(H,25,28)(H,30,31)/b26-23-
InChIKeyZIZMDLFZECIGBZ-RWEWTDSWSA-N
XLogP4.75
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-(4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl)acetamido)benzoic acid
CID 2999097
(E)-3-(2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)acetamido)benzoic acid
CID 2067498
3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
(Z)-3-(3-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1584557
3-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1632310
4-({4-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584593
3-({3-Ethyl-2-[(Z)-ethylimino]-4-oxo-[1,3]thiazinane-6-carbonyl}-amino)-benzoic acid
CID 649595
4-({4-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584595
4-Methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2496641
3-{4-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanoylamino}benzoic acid
CID 1632308
4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4194547
4-({[(2Z)-2-{[4-(ethoxycarbonyl)phenyl]imino}-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinan-6-yl]carbonyl}amino)benzoic acid
CID 5133261

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 3922960) is 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is ZIZMDLFZECIGBZ-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H18FN3O4S2/c24-15-6-8-16(9-7-15)26-23-27(13-18-5-2-10-32-18)21(29)19(33-23)12-20(28)25-17-4-1-3-14(11-17)22(30)31/h1-11,19H,12-13H2,(H,25,28)(H,30,31)/b26-23-.
What are the key properties of 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3922960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).