4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid

C21H15F3N4O5S2 — CID 59693185

IUPAC4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C21H15F3N4O5S2/c1-10(15-9-35-18(17(15)29)11-2-4-12(5-3-11)21(22,23)24)26-27-20(34)25-13-6-7-14(19(30)31)16(8-13)28(32)33/h2-9,29H,1H3,(H,30,31)(H2,25,27,34)/b26-10+
InChIKeyPYHVPWXLPHFZLN-NSKAYECMSA-N
MW524.50 g/mol
LogP5.46
Rot. Bonds6

About 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid

4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid (PubChem CID 59693185) has the molecular formula C21H15F3N4O5S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
PubChem CID59693185
Molecular FormulaC21H15F3N4O5S2
Molecular Weight524.50 g/mol
Exact Mass524.04
IUPAC Name4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C21H15F3N4O5S2/c1-10(15-9-35-18(17(15)29)11-2-4-12(5-3-11)21(22,23)24)26-27-20(34)25-13-6-7-14(19(30)31)16(8-13)28(32)33/h2-9,29H,1H3,(H,30,31)(H2,25,27,34)/b26-10+
InChIKeyPYHVPWXLPHFZLN-NSKAYECMSA-N
XLogP5.46
TPSA137.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?
The IUPAC name of 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid (CID 59693185) is 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid is C/C(=N\NC(=S)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?
The InChIKey is PYHVPWXLPHFZLN-NSKAYECMSA-N. The full InChI is InChI=1S/C21H15F3N4O5S2/c1-10(15-9-35-18(17(15)29)11-2-4-12(5-3-11)21(22,23)24)26-27-20(34)25-13-6-7-14(19(30)31)16(8-13)28(32)33/h2-9,29H,1H3,(H,30,31)(H2,25,27,34)/b26-10+.
What are the key properties of 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid?
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid has a molecular weight of 524.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 59693185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).