4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid

C24H23FN2O4S — CID 59693208

IUPAC4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c(F)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C24H23FN2O4S/c1-13(26-27-22(29)15-7-10-17(23(30)31)19(25)11-15)18-12-32-21(20(18)28)14-5-8-16(9-6-14)24(2,3)4/h5-12,28H,1-4H3,(H,27,29)(H,30,31)/b26-13+
InChIKeyPPTGVALLLRWKAP-LGJNPRDNSA-N
MW454.52 g/mol
LogP5.41
Rot. Bonds5

About 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid

4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid (PubChem CID 59693208) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
PubChem CID59693208
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c(F)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C24H23FN2O4S/c1-13(26-27-22(29)15-7-10-17(23(30)31)19(25)11-15)18-12-32-21(20(18)28)14-5-8-16(9-6-14)24(2,3)4/h5-12,28H,1-4H3,(H,27,29)(H,30,31)/b26-13+
InChIKeyPPTGVALLLRWKAP-LGJNPRDNSA-N
XLogP5.41
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
CID 88999104
[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate
CID 172972438
4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid
CID 173184146
3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693126
4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid
CID 59693166
1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
CID 172837472
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 42634489
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 86604761
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid (CID 59693208) is 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid is C/C(=N\NC(=O)c1ccc(C(=O)O)c(F)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid?
The InChIKey is PPTGVALLLRWKAP-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-13(26-27-22(29)15-7-10-17(23(30)31)19(25)11-15)18-12-32-21(20(18)28)14-5-8-16(9-6-14)24(2,3)4/h5-12,28H,1-4H3,(H,27,29)(H,30,31)/b26-13+.
What are the key properties of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid?
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid has a molecular weight of 454.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59693208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).