tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate

C22H25N3O4S — CID 58726992

IUPACtert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C22H25N3O4S/c1-22(2,3)29-19(26)14-28-16-10-8-15(9-11-16)21(27)24-13-12-23-20-17-6-4-5-7-18(17)30-25-20/h4-11H,12-14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyJGRUNZZTTWZBKI-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.86
Rot. Bonds8

About tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate

tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate (PubChem CID 58726992) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
PubChem CID58726992
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nametert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C22H25N3O4S/c1-22(2,3)29-19(26)14-28-16-10-8-15(9-11-16)21(27)24-13-12-23-20-17-6-4-5-7-18(17)30-25-20/h4-11H,12-14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyJGRUNZZTTWZBKI-UHFFFAOYSA-N
XLogP3.86
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methoxy-1H-indole-2-carboxamide
CID 11853715
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 11855263
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate (CID 58726992) is tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C(=O)NCCNc2nsc3ccccc23)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate?
The InChIKey is JGRUNZZTTWZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-22(2,3)29-19(26)14-28-16-10-8-15(9-11-16)21(27)24-13-12-23-20-17-6-4-5-7-18(17)30-25-20/h4-11H,12-14H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate?
tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate has a molecular weight of 427.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate is sourced from PubChem (CID 58726992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).