[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate

C21H22N2O4S — CID 9230170

IUPAC[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C21H22N2O4S/c1-14-9-10-17-20(15(14)2)22-21(28-17)23(11-16-7-5-4-6-8-16)18(24)12-27-19(25)13-26-3/h4-10H,11-13H2,1-3H3
InChIKeyXCVPAKQFLQQSCI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.64
Rot. Bonds7

About [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate

[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate (PubChem CID 9230170) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate
PubChem CID9230170
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C21H22N2O4S/c1-14-9-10-17-20(15(14)2)22-21(28-17)23(11-16-7-5-4-6-8-16)18(24)12-27-19(25)13-26-3/h4-10H,11-13H2,1-3H3
InChIKeyXCVPAKQFLQQSCI-UHFFFAOYSA-N
XLogP3.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 86883018
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 86949998
N-[3-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
CID 30698934
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 30712031
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 30733820
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 7511859
ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 8594640
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 41106869
N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37471025
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26899056

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate (CID 9230170) is [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate?
The InChIKey is XCVPAKQFLQQSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-9-10-17-20(15(14)2)22-21(28-17)23(11-16-7-5-4-6-8-16)18(24)12-27-19(25)13-26-3/h4-10H,11-13H2,1-3H3.
What are the key properties of [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate?
[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate has a molecular weight of 398.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 9230170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).