methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C26H23N3O4S — CID 5140378

IUPACmethyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C26H23N3O4S/c1-17(30)27-20-13-14-21-22(15-20)34-26(29(21)16-23(31)33-2)28-25(32)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24H,16H2,1-2H3,(H,27,30)/b28-26-
InChIKeyYWJHRKMOLKSBNR-SGEDCAFJSA-N
MW473.55 g/mol
LogP4.09
Rot. Bonds6

About methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5140378) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID5140378
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Namemethyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C26H23N3O4S/c1-17(30)27-20-13-14-21-22(15-20)34-26(29(21)16-23(31)33-2)28-25(32)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24H,16H2,1-2H3,(H,27,30)/b28-26-
InChIKeyYWJHRKMOLKSBNR-SGEDCAFJSA-N
XLogP4.09
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7125467
methyl 2-[6-acetamido-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4146721
methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4620098
methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942152
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41223918
methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3485727
methyl 2-[6-acetamido-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4127513
methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939824
ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3584264
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4626147

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 5140378) is methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YWJHRKMOLKSBNR-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17(30)27-20-13-14-21-22(15-20)34-26(29(21)16-23(31)33-2)28-25(32)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24H,16H2,1-2H3,(H,27,30)/b28-26-.
What are the key properties of methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 473.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5140378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).