dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate

C18H15NO5S — CID 7643399

IUPACdimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2nc3ccccc3s2)cc(C(=O)OC)c1
InChIInChI=1S/C18H15NO5S/c1-22-17(20)11-7-12(18(21)23-2)9-13(8-11)24-10-16-19-14-5-3-4-6-15(14)25-16/h3-9H,10H2,1-2H3
InChIKeyBPKVQPANUHHDFO-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.45
Rot. Bonds5

About dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate

dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate (PubChem CID 7643399) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
PubChem CID7643399
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Namedimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2nc3ccccc3s2)cc(C(=O)OC)c1
InChIInChI=1S/C18H15NO5S/c1-22-17(20)11-7-12(18(21)23-2)9-13(8-11)24-10-16-19-14-5-3-4-6-15(14)25-16/h3-9H,10H2,1-2H3
InChIKeyBPKVQPANUHHDFO-UHFFFAOYSA-N
XLogP3.45
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932317
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2,3,6-trimethylphenyl]carbamate
CID 18932051
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate
CID 18932325

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate (CID 7643399) is dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(OCc2nc3ccccc3s2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate?
The InChIKey is BPKVQPANUHHDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-22-17(20)11-7-12(18(21)23-2)9-13(8-11)24-10-16-19-14-5-3-4-6-15(14)25-16/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate?
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate has a molecular weight of 357.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 7643399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).