methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C23H25ClN2O4S — CID 43942142

IUPACmethyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CC(=O)OC)cc1
InChIInChI=1S/C23H25ClN2O4S/c1-4-5-6-13-30-17-9-7-16(8-10-17)22(28)25-23-26(14-20(27)29-3)21-15(2)18(24)11-12-19(21)31-23/h7-12H,4-6,13-14H2,1-3H3/b25-23-
InChIKeyIZPAAWPPXHHBMR-BZZOAKBMSA-N
MW460.98 g/mol
LogP5.15
Rot. Bonds8

About methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942142) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43942142
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Namemethyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CC(=O)OC)cc1
InChIInChI=1S/C23H25ClN2O4S/c1-4-5-6-13-30-17-9-7-16(8-10-17)22(28)25-23-26(14-20(27)29-3)21-15(2)18(24)11-12-19(21)31-23/h7-12H,4-6,13-14H2,1-3H3/b25-23-
InChIKeyIZPAAWPPXHHBMR-BZZOAKBMSA-N
XLogP5.15
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.15
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-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941998
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
ethyl 2-[2-(4-acetylbenzoyl)imino-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41203902
ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204351
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946316
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204031
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
methyl 2-[5-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43942332
methyl 2-[5-chloro-2-(3-methoxynaphthalene-2-carbonyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205120
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43942250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43942142) is methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCCCCOc1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IZPAAWPPXHHBMR-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-4-5-6-13-30-17-9-7-16(8-10-17)22(28)25-23-26(14-20(27)29-3)21-15(2)18(24)11-12-19(21)31-23/h7-12H,4-6,13-14H2,1-3H3/b25-23-.
What are the key properties of methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.98 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).