(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate

C11H11NO4S — CID 67657854

IUPAC(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate
SMILESCOc1nc2c(OC)ccc(OC(C)=O)c2s1
InChIInChI=1S/C11H11NO4S/c1-6(13)16-8-5-4-7(14-2)9-10(8)17-11(12-9)15-3/h4-5H,1-3H3
InChIKeySFUXXELTYSGXEQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.24
Rot. Bonds3

About (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate

(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate (PubChem CID 67657854) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate.

Molecular Properties

Compound Name(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate
PubChem CID67657854
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate
SMILESCOc1nc2c(OC)ccc(OC(C)=O)c2s1
InChIInChI=1S/C11H11NO4S/c1-6(13)16-8-5-4-7(14-2)9-10(8)17-11(12-9)15-3/h4-5H,1-3H3
InChIKeySFUXXELTYSGXEQ-UHFFFAOYSA-N
XLogP2.24
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 2150738
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 121081720
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
(8-acetyloxyquinoxalin-5-yl) acetate
CID 119081746
N'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzohydrazide
CID 43953289
2-amino-7-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 84689044
N'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-fluorobenzohydrazide
CID 5205718
(4-chloro-2-methoxyphenyl) acetate
CID 45073631

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate?
The IUPAC name of (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate (CID 67657854) is (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate.
What is the SMILES notation for (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate?
The canonical SMILES for (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate is COc1nc2c(OC)ccc(OC(C)=O)c2s1.
What is the InChIKey of (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate?
The InChIKey is SFUXXELTYSGXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6(13)16-8-5-4-7(14-2)9-10(8)17-11(12-9)15-3/h4-5H,1-3H3.
What are the key properties of (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate?
(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate has a molecular weight of 253.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate is sourced from PubChem (CID 67657854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).