butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate

C20H24N2O4S — CID 60617170

IUPACbutyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)CCCC3)cc1
InChIInChI=1S/C20H24N2O4S/c1-2-3-12-26-19(24)14-8-10-15(11-9-14)21-18(23)13-22-16-6-4-5-7-17(16)27-20(22)25/h8-11H,2-7,12-13H2,1H3,(H,21,23)
InChIKeyASODUBLDIQTCII-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.38
Rot. Bonds7

About butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate

butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate (PubChem CID 60617170) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
PubChem CID60617170
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namebutyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)CCCC3)cc1
InChIInChI=1S/C20H24N2O4S/c1-2-3-12-26-19(24)14-8-10-15(11-9-14)21-18(23)13-22-16-6-4-5-7-17(16)27-20(22)25/h8-11H,2-7,12-13H2,1H3,(H,21,23)
InChIKeyASODUBLDIQTCII-UHFFFAOYSA-N
XLogP3.38
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

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butyl 4-[(2-cyanoacetyl)amino]benzoate
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butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate (CID 60617170) is butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)CCCC3)cc1.
What is the InChIKey of butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
The InChIKey is ASODUBLDIQTCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-3-12-26-19(24)14-8-10-15(11-9-14)21-18(23)13-22-16-6-4-5-7-17(16)27-20(22)25/h8-11H,2-7,12-13H2,1H3,(H,21,23).
What are the key properties of butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate has a molecular weight of 388.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 60617170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).