4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

C20H17Cl2N5O3S — CID 11213740

IUPAC4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N/NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C20H17Cl2N5O3S/c1-10(24-25-20(31)23-13-6-3-11(4-7-13)19(29)30)16-18(28)17(27(2)26-16)12-5-8-14(21)15(22)9-12/h3-9,28H,1-2H3,(H,29,30)(H2,23,25,31)/b24-10-
InChIKeyNCXYYZSZSIBPTL-VROXFSQNSA-N
MW478.36 g/mol
LogP4.51
Rot. Bonds5

About 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 11213740) has the molecular formula C20H17Cl2N5O3S and a molecular weight of 478.36 g/mol. Its IUPAC name is 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
PubChem CID11213740
Molecular FormulaC20H17Cl2N5O3S
Molecular Weight478.36 g/mol
Exact Mass477.04
IUPAC Name4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N/NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C20H17Cl2N5O3S/c1-10(24-25-20(31)23-13-6-3-11(4-7-13)19(29)30)16-18(28)17(27(2)26-16)12-5-8-14(21)15(22)9-12/h3-9,28H,1-2H3,(H,29,30)(H2,23,25,31)/b24-10-
InChIKeyNCXYYZSZSIBPTL-VROXFSQNSA-N
XLogP4.51
TPSA111.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid
CID 59693278
5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
CID 59693162
1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 162212641
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid;methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate;methyl 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 172951992
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136617919
1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
CID 89279297
methyl 4-[[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-chlorobenzoate
CID 87249864
4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 87249869
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 172942396
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 87249686
4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693135

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (CID 11213740) is 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is C/C(=N/NC(=S)Nc1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is NCXYYZSZSIBPTL-VROXFSQNSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3S/c1-10(24-25-20(31)23-13-6-3-11(4-7-13)19(29)30)16-18(28)17(27(2)26-16)12-5-8-14(21)15(22)9-12/h3-9,28H,1-2H3,(H,29,30)(H2,23,25,31)/b24-10-.
What are the key properties of 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 478.36 g/mol, XLogP of 4.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 11213740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).