2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid

C24H18Cl2F3N3O3S — CID 173220467

IUPAC2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid
SMILESO=C(O)COC(c1cccc(C=NNC(=S)Nc2ccc(Cl)c(Cl)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18Cl2F3N3O3S/c25-19-8-7-18(11-20(19)26)31-23(36)32-30-12-14-3-1-4-15(9-14)22(35-13-21(33)34)16-5-2-6-17(10-16)24(27,28)29/h1-12,22H,13H2,(H,33,34)(H2,31,32,36)
InChIKeyCMRPGOIFHREQAF-UHFFFAOYSA-N
MW556.39 g/mol
LogP6.52
Rot. Bonds8

About 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid

2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid (PubChem CID 173220467) has the molecular formula C24H18Cl2F3N3O3S and a molecular weight of 556.39 g/mol. Its IUPAC name is 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid
PubChem CID173220467
Molecular FormulaC24H18Cl2F3N3O3S
Molecular Weight556.39 g/mol
Exact Mass555.04
IUPAC Name2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid
SMILESO=C(O)COC(c1cccc(C=NNC(=S)Nc2ccc(Cl)c(Cl)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18Cl2F3N3O3S/c25-19-8-7-18(11-20(19)26)31-23(36)32-30-12-14-3-1-4-15(9-14)22(35-13-21(33)34)16-5-2-6-17(10-16)24(27,28)29/h1-12,22H,13H2,(H,33,34)(H2,31,32,36)
InChIKeyCMRPGOIFHREQAF-UHFFFAOYSA-N
XLogP6.52
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid with MolForge

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Related Compounds

azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
N-[(3,4-dichlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2353624
N-(3,4-dichlorophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7922707
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
2-(benzylideneamino)oxy-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2336634
2-(2,4-dichlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924400
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
2-(2,6-dimethylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924390
2-(2-bromo-4-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924477
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126165611

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid?
The IUPAC name of 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid (CID 173220467) is 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid is O=C(O)COC(c1cccc(C=NNC(=S)Nc2ccc(Cl)c(Cl)c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid?
The InChIKey is CMRPGOIFHREQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O3S/c25-19-8-7-18(11-20(19)26)31-23(36)32-30-12-14-3-1-4-15(9-14)22(35-13-21(33)34)16-5-2-6-17(10-16)24(27,28)29/h1-12,22H,13H2,(H,33,34)(H2,31,32,36).
What are the key properties of 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid?
2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid has a molecular weight of 556.39 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid is sourced from PubChem (CID 173220467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).