1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate

C14H7Cl3N2O2S — CID 2484851

IUPAC1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl3N2O2S/c15-7-5-18-13(12(17)11(7)16)14(20)21-6-10-19-8-3-1-2-4-9(8)22-10/h1-5H,6H2
InChIKeyMZBFYQVWUYDLEW-UHFFFAOYSA-N
MW373.65 g/mol
LogP5.01
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate

1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2484851) has the molecular formula C14H7Cl3N2O2S and a molecular weight of 373.65 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2484851
Molecular FormulaC14H7Cl3N2O2S
Molecular Weight373.65 g/mol
Exact Mass371.93
IUPAC Name1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl3N2O2S/c15-7-5-18-13(12(17)11(7)16)14(20)21-6-10-19-8-3-1-2-4-9(8)22-10/h1-5H,6H2
InChIKeyMZBFYQVWUYDLEW-UHFFFAOYSA-N
XLogP5.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate 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

1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate (CID 2484851) is 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is MZBFYQVWUYDLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3N2O2S/c15-7-5-18-13(12(17)11(7)16)14(20)21-6-10-19-8-3-1-2-4-9(8)22-10/h1-5H,6H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 373.65 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2484851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).