N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide

C21H18F3N3O3S3 — CID 58209774

IUPACN-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide
SMILESC/C(=N\NC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C21H18F3N3O3S3/c1-12(26-27-18(31)10-13-2-8-16(9-3-13)33(25,29)30)17-11-32-20(19(17)28)14-4-6-15(7-5-14)21(22,23)24/h2-9,11,28H,10H2,1H3,(H,27,31)(H2,25,29,30)/b26-12+
InChIKeyVGKRZGPIWBFBEW-RPPGKUMJSA-N
MW513.59 g/mol
LogP4.67
Rot. Bonds6

About N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide

N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide (PubChem CID 58209774) has the molecular formula C21H18F3N3O3S3 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide.

Molecular Properties

Compound NameN-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide
PubChem CID58209774
Molecular FormulaC21H18F3N3O3S3
Molecular Weight513.59 g/mol
Exact Mass513.05
IUPAC NameN-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide
SMILESC/C(=N\NC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C21H18F3N3O3S3/c1-12(26-27-18(31)10-13-2-8-16(9-3-13)33(25,29)30)17-11-32-20(19(17)28)14-4-6-15(7-5-14)21(22,23)24/h2-9,11,28H,10H2,1H3,(H,27,31)(H2,25,29,30)/b26-12+
InChIKeyVGKRZGPIWBFBEW-RPPGKUMJSA-N
XLogP4.67
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
CID 58209703
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
2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 73224811
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
CID 58209734
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
CID 59611671
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
CID 89385248
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 137104459
4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid
CID 173184146
iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate
CID 172940175
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide?
The IUPAC name of N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide (CID 58209774) is N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide.
What is the SMILES notation for N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide?
The canonical SMILES for N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide is C/C(=N\NC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide?
The InChIKey is VGKRZGPIWBFBEW-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H18F3N3O3S3/c1-12(26-27-18(31)10-13-2-8-16(9-3-13)33(25,29)30)17-11-32-20(19(17)28)14-4-6-15(7-5-14)21(22,23)24/h2-9,11,28H,10H2,1H3,(H,27,31)(H2,25,29,30)/b26-12+.
What are the key properties of N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide?
N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide has a molecular weight of 513.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide is sourced from PubChem (CID 58209774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).