benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate

C22H27N3O4S — CID 111141103

IUPACbenzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N3O4S/c1-2-23-22(25-20-11-12-30(27,28)16-20)24-14-18-9-6-10-19(13-18)21(26)29-15-17-7-4-3-5-8-17/h3-10,13,20H,2,11-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyRPOXTDKODSHGAC-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.29
Rot. Bonds7

About benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate

benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate (PubChem CID 111141103) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate
PubChem CID111141103
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Namebenzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N3O4S/c1-2-23-22(25-20-11-12-30(27,28)16-20)24-14-18-9-6-10-19(13-18)21(26)29-15-17-7-4-3-5-8-17/h3-10,13,20H,2,11-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyRPOXTDKODSHGAC-UHFFFAOYSA-N
XLogP2.29
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111140872
2-[(3-cyanophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143454
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111142566
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761173
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111140943
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111140559

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate?
The IUPAC name of benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate (CID 111141103) is benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate.
What is the SMILES notation for benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate?
The canonical SMILES for benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate is CCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate?
The InChIKey is RPOXTDKODSHGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-2-23-22(25-20-11-12-30(27,28)16-20)24-14-18-9-6-10-19(13-18)21(26)29-15-17-7-4-3-5-8-17/h3-10,13,20H,2,11-12,14-16H2,1H3,(H2,23,24,25).
What are the key properties of benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate?
benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate has a molecular weight of 429.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate is sourced from PubChem (CID 111141103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).