1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate

C17H14ClNO4S — CID 7681010

IUPAC1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc3ccccc3s2)cc(Cl)c1OC
InChIInChI=1S/C17H14ClNO4S/c1-21-13-8-10(7-11(18)16(13)22-2)17(20)23-9-15-19-12-5-3-4-6-14(12)24-15/h3-8H,9H2,1-2H3
InChIKeyBKPUSTRHNDQNDG-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.32
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate

1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681010) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681010
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc3ccccc3s2)cc(Cl)c1OC
InChIInChI=1S/C17H14ClNO4S/c1-21-13-8-10(7-11(18)16(13)22-2)17(20)23-9-15-19-12-5-3-4-6-14(12)24-15/h3-8H,9H2,1-2H3
InChIKeyBKPUSTRHNDQNDG-UHFFFAOYSA-N
XLogP4.32
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654293
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 26181544
1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738500
1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
CID 2484851
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate (CID 7681010) is 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCc2nc3ccccc3s2)cc(Cl)c1OC.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is BKPUSTRHNDQNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-21-13-8-10(7-11(18)16(13)22-2)17(20)23-9-15-19-12-5-3-4-6-14(12)24-15/h3-8H,9H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate?
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 363.82 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).