tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate

C20H27ClN2O5S — CID 157247270

IUPACtert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOCCNC(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C20H27ClN2O5S/c1-20(2,3)28-17(24)5-4-9-26-11-12-27-10-8-22-18(25)14-6-7-15-16(13-14)29-19(21)23-15/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,25)
InChIKeyTZXOPPKVADOBOL-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.83
Rot. Bonds11

About tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate (PubChem CID 157247270) has the molecular formula C20H27ClN2O5S and a molecular weight of 442.97 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
PubChem CID157247270
Molecular FormulaC20H27ClN2O5S
Molecular Weight442.97 g/mol
Exact Mass442.13
IUPAC Nametert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOCCNC(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C20H27ClN2O5S/c1-20(2,3)28-17(24)5-4-9-26-11-12-27-10-8-22-18(25)14-6-7-15-16(13-14)29-19(21)23-15/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,25)
InChIKeyTZXOPPKVADOBOL-UHFFFAOYSA-N
XLogP3.83
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 177370247
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate;tert-butyl N-[2-[2-[4-(2-chloro-4-ethyl-1,3-thiazol-5-yl)-4-oxobutoxy]ethoxy]ethyl]carbamate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-1,3-benzothiazole-6-carboxylic acid;2-chloro-4-ethyl-1,3-thiazole-5-carboxylic acid;4-(3H-indol-2-yl)benzoic acid;[4-(3H-indol-2-yl)phenyl]-(4-piperidin-4-ylpiperidin-1-yl)methanone;2-phenyl-3H-indole-5-carboxylic acid;(2-phenyl-3H-indol-5-yl)-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 157247266
2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787501
2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787369
2-chloro-N-(1-methoxypropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 133167344
2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787515
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
CID 170490662
N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide
CID 24728645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate (CID 157247270) is tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate is CC(C)(C)OC(=O)CCCOCCOCCNC(=O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate?
The InChIKey is TZXOPPKVADOBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5S/c1-20(2,3)28-17(24)5-4-9-26-11-12-27-10-8-22-18(25)14-6-7-15-16(13-14)29-19(21)23-15/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate?
tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate has a molecular weight of 442.97 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 157247270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).