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

C23H24N2O6S — CID 41135320

IUPACmethyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CCC(=O)OC)OCO4)c1
InChIInChI=1S/C23H24N2O6S/c1-3-4-10-29-16-7-5-6-15(11-16)22(27)24-23-25(9-8-21(26)28-2)17-12-18-19(31-14-30-18)13-20(17)32-23/h5-7,11-13H,3-4,8-10,14H2,1-2H3/b24-23-
InChIKeyBUOLHJMRAUZDIT-VHXPQNKSSA-N
MW456.52 g/mol
LogP3.91
Rot. Bonds8

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

methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41135320) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
PubChem CID41135320
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Namemethyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CCC(=O)OC)OCO4)c1
InChIInChI=1S/C23H24N2O6S/c1-3-4-10-29-16-7-5-6-15(11-16)22(27)24-23-25(9-8-21(26)28-2)17-12-18-19(31-14-30-18)13-20(17)32-23/h5-7,11-13H,3-4,8-10,14H2,1-2H3/b24-23-
InChIKeyBUOLHJMRAUZDIT-VHXPQNKSSA-N
XLogP3.91
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007136
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
CID 30680588
methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006651
4-butoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978744
methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135612
methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135536
methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41134942
4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 41126037
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7541068
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The IUPAC name of methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41135320) is methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.
What is the SMILES notation for methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The canonical SMILES for methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is CCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CCC(=O)OC)OCO4)c1.
What is the InChIKey of methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The InChIKey is BUOLHJMRAUZDIT-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-3-4-10-29-16-7-5-6-15(11-16)22(27)24-23-25(9-8-21(26)28-2)17-12-18-19(31-14-30-18)13-20(17)32-23/h5-7,11-13H,3-4,8-10,14H2,1-2H3/b24-23-.
What are the key properties of methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 456.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41135320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).