tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate

C21H23N3O3S — CID 56520607

IUPACtert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)27-20(26)24(4)13-18(25)22-15-9-7-8-14(12-15)19-23-16-10-5-6-11-17(16)28-19/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyVKWPKQDBVILDNH-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 56520607) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate
PubChem CID56520607
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nametert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)27-20(26)24(4)13-18(25)22-15-9-7-8-14(12-15)19-23-16-10-5-6-11-17(16)28-19/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyVKWPKQDBVILDNH-UHFFFAOYSA-N
XLogP4.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 56581863
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
tert-butyl N-methyl-N-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]carbamate
CID 10548997
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8610050
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate (CID 56520607) is tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is VKWPKQDBVILDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)27-20(26)24(4)13-18(25)22-15-9-7-8-14(12-15)19-23-16-10-5-6-11-17(16)28-19/h5-12H,13H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 397.50 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 56520607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).