3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate

C18H18N2O4S — CID 143285462

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18N2O4S/c1-13-7-9-14(10-8-13)18(21)24-12-4-11-19-17-15-5-2-3-6-16(15)25(22,23)20-17/h2-3,5-10H,4,11-12H2,1H3,(H,19,20)
InChIKeyGLZJOOVRZLFCBY-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.28
Rot. Bonds5

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate (PubChem CID 143285462) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
PubChem CID143285462
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18N2O4S/c1-13-7-9-14(10-8-13)18(21)24-12-4-11-19-17-15-5-2-3-6-16(15)25(22,23)20-17/h2-3,5-10H,4,11-12H2,1H3,(H,19,20)
InChIKeyGLZJOOVRZLFCBY-UHFFFAOYSA-N
XLogP2.28
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzoate
CID 135995519
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate
CID 135497499
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate
CID 135500161
butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
CID 135925566
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
CID 135795623
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate (CID 143285462) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate is Cc1ccc(C(=O)OCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate?
The InChIKey is GLZJOOVRZLFCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-13-7-9-14(10-8-13)18(21)24-12-4-11-19-17-15-5-2-3-6-16(15)25(22,23)20-17/h2-3,5-10H,4,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate has a molecular weight of 358.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate is sourced from PubChem (CID 143285462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).