2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

C21H15ClF3N3O4S2 — CID 58636425

IUPAC2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C21H15ClF3N3O4S2/c1-10(27-28-20(33)26-12-4-7-14(19(30)31)16(22)8-12)15-9-34-18(17(15)29)11-2-5-13(6-3-11)32-21(23,24)25/h2-9,29H,1H3,(H,30,31)(H2,26,28,33)/b27-10+
InChIKeyYZHGEEJMYXGCNF-YPXUMCKCSA-N
MW529.95 g/mol
LogP6.08
Rot. Bonds6

About 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 58636425) has the molecular formula C21H15ClF3N3O4S2 and a molecular weight of 529.95 g/mol. Its IUPAC name is 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
PubChem CID58636425
Molecular FormulaC21H15ClF3N3O4S2
Molecular Weight529.95 g/mol
Exact Mass529.01
IUPAC Name2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C21H15ClF3N3O4S2/c1-10(27-28-20(33)26-12-4-7-14(19(30)31)16(22)8-12)15-9-34-18(17(15)29)11-2-5-13(6-3-11)32-21(23,24)25/h2-9,29H,1H3,(H,30,31)(H2,26,28,33)/b27-10+
InChIKeyYZHGEEJMYXGCNF-YPXUMCKCSA-N
XLogP6.08
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 56.08
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 87886138
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 143240535
iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate
CID 172940175
1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea
CID 59693252
3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693126
5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 59539261
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208
methyl 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-chlorobenzoate
CID 87249864
[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate
CID 172972438
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
CID 88999104

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (CID 58636425) is 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is C/C(=N\NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is YZHGEEJMYXGCNF-YPXUMCKCSA-N. The full InChI is InChI=1S/C21H15ClF3N3O4S2/c1-10(27-28-20(33)26-12-4-7-14(19(30)31)16(22)8-12)15-9-34-18(17(15)29)11-2-5-13(6-3-11)32-21(23,24)25/h2-9,29H,1H3,(H,30,31)(H2,26,28,33)/b27-10+.
What are the key properties of 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 529.95 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 58636425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).