methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate

C22H24N2O4S — CID 41204906

IUPACmethyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cccc(C)c3n2CC(=O)OC)c1
InChIInChI=1S/C22H24N2O4S/c1-4-5-12-28-17-10-7-9-16(13-17)21(26)23-22-24(14-19(25)27-3)20-15(2)8-6-11-18(20)29-22/h6-11,13H,4-5,12,14H2,1-3H3/b23-22-
InChIKeyDSAVYTGTIHHZHG-FCQUAONHSA-N
MW412.51 g/mol
LogP4.10
Rot. Bonds7

About methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204906) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204906
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cccc(C)c3n2CC(=O)OC)c1
InChIInChI=1S/C22H24N2O4S/c1-4-5-12-28-17-10-7-9-16(13-17)21(26)23-22-24(14-19(25)27-3)20-15(2)8-6-11-18(20)29-22/h6-11,13H,4-5,12,14H2,1-3H3/b23-22-
InChIKeyDSAVYTGTIHHZHG-FCQUAONHSA-N
XLogP4.10
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204996
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007136
ethyl 2-[2-(3,5-dimethoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153437
methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006651
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
3-butoxy-N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41203011
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946319

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41204906) is methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is CCCCOc1cccc(C(=O)/N=c2\sc3cccc(C)c3n2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DSAVYTGTIHHZHG-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-5-12-28-17-10-7-9-16(13-17)21(26)23-22-24(14-19(25)27-3)20-15(2)8-6-11-18(20)29-22/h6-11,13H,4-5,12,14H2,1-3H3/b23-22-.
What are the key properties of methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 412.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).