ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C23H26N2O5S — CID 4146724

IUPACethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C23H26N2O5S/c1-4-6-13-30-17-9-7-16(8-10-17)22(27)24-23-25(15-21(26)29-5-2)19-12-11-18(28-3)14-20(19)31-23/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyYMJGMWPGZUCOLC-VHXPQNKSSA-N
MW442.54 g/mol
LogP4.19
Rot. Bonds9

About ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 4146724) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID4146724
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C23H26N2O5S/c1-4-6-13-30-17-9-7-16(8-10-17)22(27)24-23-25(15-21(26)29-5-2)19-12-11-18(28-3)14-20(19)31-23/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyYMJGMWPGZUCOLC-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

ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188815
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4620101
ethyl 2-[2-(4-methoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997194
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4671047
ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3348804
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 4146724) is ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCCCOc1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YMJGMWPGZUCOLC-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-6-13-30-17-9-7-16(8-10-17)22(27)24-23-25(15-21(26)29-5-2)19-12-11-18(28-3)14-20(19)31-23/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-.
What are the key properties of ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-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 ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4146724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).