[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate

C16H12ClF2N3O3S — CID 5341347

IUPAC[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate
SMILESCOc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H12ClF2N3O3S/c1-24-14-4-8(7-21-22-16(20)26)2-3-13(14)25-15(23)9-5-11(18)12(19)6-10(9)17/h2-7H,1H3,(H3,20,22,26)/b21-7-
InChIKeyGBBFUIARSXOBGN-YXSASFKJSA-N
MW399.81 g/mol
LogP3.01
Rot. Bonds5

About [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate

[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 5341347) has the molecular formula C16H12ClF2N3O3S and a molecular weight of 399.81 g/mol. Its IUPAC name is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate
PubChem CID5341347
Molecular FormulaC16H12ClF2N3O3S
Molecular Weight399.81 g/mol
Exact Mass399.03
IUPAC Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate
SMILESCOc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H12ClF2N3O3S/c1-24-14-4-8(7-21-22-16(20)26)2-3-13(14)25-15(23)9-5-11(18)12(19)6-10(9)17/h2-7H,1H3,(H3,20,22,26)/b21-7-
InChIKeyGBBFUIARSXOBGN-YXSASFKJSA-N
XLogP3.01
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate
CID 6065646
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 4680035
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 1208795
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3642298
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290170

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate (CID 5341347) is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate is COc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is GBBFUIARSXOBGN-YXSASFKJSA-N. The full InChI is InChI=1S/C16H12ClF2N3O3S/c1-24-14-4-8(7-21-22-16(20)26)2-3-13(14)25-15(23)9-5-11(18)12(19)6-10(9)17/h2-7H,1H3,(H3,20,22,26)/b21-7-.
What are the key properties of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate?
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 399.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 5341347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).