1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate

C18H16ClNO4S — CID 7654293

IUPAC1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H16ClNO4S/c1-3-23-17-12(19)8-11(9-14(17)22-2)18(21)24-10-16-20-13-6-4-5-7-15(13)25-16/h4-9H,3,10H2,1-2H3
InChIKeyIVVJGJRZABDHPR-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.71
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate

1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7654293) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7654293
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H16ClNO4S/c1-3-23-17-12(19)8-11(9-14(17)22-2)18(21)24-10-16-20-13-6-4-5-7-15(13)25-16/h4-9H,3,10H2,1-2H3
InChIKeyIVVJGJRZABDHPR-UHFFFAOYSA-N
XLogP4.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 55891236
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
(5-phenyl-1,3-oxazol-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654456
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7654293) is 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is IVVJGJRZABDHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-3-23-17-12(19)8-11(9-14(17)22-2)18(21)24-10-16-20-13-6-4-5-7-15(13)25-16/h4-9H,3,10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate?
1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 377.85 g/mol, XLogP of 4.71, 6 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-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7654293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).