[4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C21H13Cl2N3O4S — CID 135676302

IUPAC[4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)ccc1OC(=O)c1cccs1
InChIInChI=1S/C21H13Cl2N3O4S/c1-29-16-7-11(4-5-15(16)30-21(28)17-3-2-6-31-17)10-24-26-19-13-8-12(22)9-14(23)18(13)25-20(19)27/h2-10H,1H3,(H,25,26,27)/b24-10+
InChIKeyRFDIRLAMIGRNEA-YSURURNPSA-N
MW474.33 g/mol
LogP5.06
Rot. Bonds5

About [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 135676302) has the molecular formula C21H13Cl2N3O4S and a molecular weight of 474.33 g/mol. Its IUPAC name is [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID135676302
Molecular FormulaC21H13Cl2N3O4S
Molecular Weight474.33 g/mol
Exact Mass473.00
IUPAC Name[4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)ccc1OC(=O)c1cccs1
InChIInChI=1S/C21H13Cl2N3O4S/c1-29-16-7-11(4-5-15(16)30-21(28)17-3-2-6-31-17)10-24-26-19-13-8-12(22)9-14(23)18(13)25-20(19)27/h2-10H,1H3,(H,25,26,27)/b24-10+
InChIKeyRFDIRLAMIGRNEA-YSURURNPSA-N
XLogP5.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', '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'}

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Related Compounds

[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
(3Z)-5,7-dichloro-3-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1H-indol-2-one
CID 135556870
[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 168575824
[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19659454
[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3988989
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566
[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 135576667
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
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[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 135676302) is [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is RFDIRLAMIGRNEA-YSURURNPSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4S/c1-29-16-7-11(4-5-15(16)30-21(28)17-3-2-6-31-17)10-24-26-19-13-8-12(22)9-14(23)18(13)25-20(19)27/h2-10H,1H3,(H,25,26,27)/b24-10+.
What are the key properties of [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 474.33 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(E)-(5,7-dichloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 135676302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).