[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate

C23H18N4O4S — CID 23037498

IUPAC[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H18N4O4S/c24-23(25)26-15-7-5-14(6-8-15)22(30)31-16-9-11-17(12-10-16)32-13-27-20(28)18-3-1-2-4-19(18)21(27)29/h1-12H,13H2,(H4,24,25,26)
InChIKeyMGCJNBZQQOOSHF-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.16
Rot. Bonds6

About [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 23037498) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID23037498
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H18N4O4S/c24-23(25)26-15-7-5-14(6-8-15)22(30)31-16-9-11-17(12-10-16)32-13-27-20(28)18-3-1-2-4-19(18)21(27)29/h1-12H,13H2,(H4,24,25,26)
InChIKeyMGCJNBZQQOOSHF-UHFFFAOYSA-N
XLogP3.16
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 31701127
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555150
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57279430

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 23037498) is [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is MGCJNBZQQOOSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c24-23(25)26-15-7-5-14(6-8-15)22(30)31-16-9-11-17(12-10-16)32-13-27-20(28)18-3-1-2-4-19(18)21(27)29/h1-12H,13H2,(H4,24,25,26).
What are the key properties of [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 446.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 23037498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).