methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C22H24N2O5S — CID 4142709

IUPACmethyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)c1
InChIInChI=1S/C22H24N2O5S/c1-4-5-11-29-17-8-6-7-15(12-17)21(26)23-22-24(14-20(25)28-3)18-10-9-16(27-2)13-19(18)30-22/h6-10,12-13H,4-5,11,14H2,1-3H3/b23-22-
InChIKeyYIRKWIVTCWWLLR-FCQUAONHSA-N
MW428.51 g/mol
LogP3.80
Rot. Bonds8

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

methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 4142709) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID4142709
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)c1
InChIInChI=1S/C22H24N2O5S/c1-4-5-11-29-17-8-6-7-15(12-17)21(26)23-22-24(14-20(25)28-3)18-10-9-16(27-2)13-19(18)30-22/h6-10,12-13H,4-5,11,14H2,1-3H3/b23-22-
InChIKeyYIRKWIVTCWWLLR-FCQUAONHSA-N
XLogP3.80
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007136
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40697541
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
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-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 4142709) is methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCCCOc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YIRKWIVTCWWLLR-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-5-11-29-17-8-6-7-15(12-17)21(26)23-22-24(14-20(25)28-3)18-10-9-16(27-2)13-19(18)30-22/h6-10,12-13H,4-5,11,14H2,1-3H3/b23-22-.
What are the key properties of methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).