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

C23H26N2O5S — CID 41204668

IUPACmethyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2CC(=O)OC)cc1
InChIInChI=1S/C23H26N2O5S/c1-4-6-14-30-17-12-10-16(11-13-17)22(27)24-23-25(15-20(26)28-3)21-18(29-5-2)8-7-9-19(21)31-23/h7-13H,4-6,14-15H2,1-3H3/b24-23-
InChIKeyBUCQBVSLNFLPEZ-VHXPQNKSSA-N
MW442.54 g/mol
LogP4.19
Rot. Bonds9

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

methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204668) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41204668
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Namemethyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2CC(=O)OC)cc1
InChIInChI=1S/C23H26N2O5S/c1-4-6-14-30-17-12-10-16(11-13-17)22(27)24-23-25(15-20(26)28-3)21-18(29-5-2)8-7-9-19(21)31-23/h7-13H,4-6,14-15H2,1-3H3/b24-23-
InChIKeyBUCQBVSLNFLPEZ-VHXPQNKSSA-N
XLogP4.19
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-1,3-benzothiazol-3-yl]acetate
CID 4074191
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 18560838
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 41001377
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943813
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 40888297
methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941998
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43942032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 41204668) is methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCCCOc1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BUCQBVSLNFLPEZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-6-14-30-17-12-10-16(11-13-17)22(27)24-23-25(15-20(26)28-3)21-18(29-5-2)8-7-9-19(21)31-23/h7-13H,4-6,14-15H2,1-3H3/b24-23-.
What are the key properties of methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 442.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).