methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C22H22N2O6S — CID 41007136

IUPACmethyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCO4)c1
InChIInChI=1S/C22H22N2O6S/c1-3-4-8-28-15-7-5-6-14(9-15)21(26)23-22-24(12-20(25)27-2)16-10-17-18(30-13-29-17)11-19(16)31-22/h5-7,9-11H,3-4,8,12-13H2,1-2H3/b23-22-
InChIKeySHUKANWLJXWTBS-FCQUAONHSA-N
MW442.49 g/mol
LogP3.52
Rot. Bonds7

About methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41007136) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID41007136
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCO4)c1
InChIInChI=1S/C22H22N2O6S/c1-3-4-8-28-15-7-5-6-14(9-15)21(26)23-22-24(12-20(25)27-2)16-10-17-18(30-13-29-17)11-19(16)31-22/h5-7,9-11H,3-4,8,12-13H2,1-2H3/b23-22-
InChIKeySHUKANWLJXWTBS-FCQUAONHSA-N
XLogP3.52
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006651
methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135320
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
CID 30680588
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
4-butoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978744
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
methyl 2-[6-(3-propan-2-ylsulfonylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41148239
methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007186
ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508699
ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007243
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41106837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41007136) is methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCO4)c1.
What is the InChIKey of methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is SHUKANWLJXWTBS-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-4-8-28-15-7-5-6-14(9-15)21(26)23-22-24(12-20(25)27-2)16-10-17-18(30-13-29-17)11-19(16)31-22/h5-7,9-11H,3-4,8,12-13H2,1-2H3/b23-22-.
What are the key properties of methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 442.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41007136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).