ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C23H21N3O5S — CID 41204117

IUPACethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C23H21N3O5S/c1-4-31-19(28)12-25-20-14(3)9-13(2)10-17(20)32-23(25)24-18(27)11-26-21(29)15-7-5-6-8-16(15)22(26)30/h5-10H,4,11-12H2,1-3H3/b24-23-
InChIKeyDXFPCJFMMRCFBD-VHXPQNKSSA-N
MW451.50 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204117) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204117
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C23H21N3O5S/c1-4-31-19(28)12-25-20-14(3)9-13(2)10-17(20)32-23(25)24-18(27)11-26-21(29)15-7-5-6-8-16(15)22(26)30/h5-10H,4,11-12H2,1-3H3/b24-23-
InChIKeyDXFPCJFMMRCFBD-VHXPQNKSSA-N
XLogP2.61
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4592901
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997282
ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153512
methyl 2-[4,6-dichloro-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204826
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4657833
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983668
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136228
2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40886587
2-(1,3-dioxoisoindol-2-yl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 2150906
ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204509
ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41204117) is ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C)cc(C)c21.
What is the InChIKey of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DXFPCJFMMRCFBD-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-4-31-19(28)12-25-20-14(3)9-13(2)10-17(20)32-23(25)24-18(27)11-26-21(29)15-7-5-6-8-16(15)22(26)30/h5-10H,4,11-12H2,1-3H3/b24-23-.
What are the key properties of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 451.50 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).