butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C22H24N2O4S — CID 17127846

IUPACbutyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)COc3ccc(CC)cc3)sc2c1
InChIInChI=1S/C22H24N2O4S/c1-3-5-12-27-21(26)16-8-11-18-19(13-16)29-22(23-18)24-20(25)14-28-17-9-6-15(4-2)7-10-17/h6-11,13H,3-5,12,14H2,1-2H3,(H,23,24,25)
InChIKeyXNJIBPSNWLIQFH-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.83
Rot. Bonds9

About butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate

butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17127846) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17127846
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namebutyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)COc3ccc(CC)cc3)sc2c1
InChIInChI=1S/C22H24N2O4S/c1-3-5-12-27-21(26)16-8-11-18-19(13-16)29-22(23-18)24-20(25)14-28-17-9-6-15(4-2)7-10-17/h6-11,13H,3-5,12,14H2,1-2H3,(H,23,24,25)
InChIKeyXNJIBPSNWLIQFH-UHFFFAOYSA-N
XLogP4.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 53269191
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
N-(6-butyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 5166243
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 17127846) is butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=O)COc3ccc(CC)cc3)sc2c1.
What is the InChIKey of butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is XNJIBPSNWLIQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-5-12-27-21(26)16-8-11-18-19(13-16)29-22(23-18)24-20(25)14-28-17-9-6-15(4-2)7-10-17/h6-11,13H,3-5,12,14H2,1-2H3,(H,23,24,25).
What are the key properties of butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).