N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide

C22H15Cl4N5O3S — CID 135520646

IUPACN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C22H15Cl4N5O3S/c23-13-5-11(19(32)16(25)7-13)9-27-30-21(34)15-3-1-2-4-18(15)29-22(35)31-28-10-12-6-14(24)8-17(26)20(12)33/h1-10,32-33H,(H,30,34)(H2,29,31,35)/b27-9+,28-10+
InChIKeyQBQNVEAXFMMJMX-YEBYOEETSA-N
MW571.27 g/mol
LogP5.80
Rot. Bonds6

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide (PubChem CID 135520646) has the molecular formula C22H15Cl4N5O3S and a molecular weight of 571.27 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide
PubChem CID135520646
Molecular FormulaC22H15Cl4N5O3S
Molecular Weight571.27 g/mol
Exact Mass568.96
IUPAC NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C22H15Cl4N5O3S/c23-13-5-11(19(32)16(25)7-13)9-27-30-21(34)15-3-1-2-4-18(15)29-22(35)31-28-10-12-6-14(24)8-17(26)20(12)33/h1-10,32-33H,(H,30,34)(H2,29,31,35)/b27-9+,28-10+
InChIKeyQBQNVEAXFMMJMX-YEBYOEETSA-N
XLogP5.80
TPSA118.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.27
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135612335
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 615778
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 137127853
3,5-dichloro-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135578608
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 137304019
N-[(Z)-(2-bromophenyl)methylideneamino]-3,5-dichloro-2-hydroxybenzamide
CID 7326637
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
CID 136870139
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135613420
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
2-(2-chloroanilino)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 136866501
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide (CID 135520646) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide is O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide?
The InChIKey is QBQNVEAXFMMJMX-YEBYOEETSA-N. The full InChI is InChI=1S/C22H15Cl4N5O3S/c23-13-5-11(19(32)16(25)7-13)9-27-30-21(34)15-3-1-2-4-18(15)29-22(35)31-28-10-12-6-14(24)8-17(26)20(12)33/h1-10,32-33H,(H,30,34)(H2,29,31,35)/b27-9+,28-10+.
What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide?
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide has a molecular weight of 571.27 g/mol, XLogP of 5.80, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide is sourced from PubChem (CID 135520646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).