(5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate

C13H13ClN2O5S — CID 37291845

IUPAC(5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnsc2Cl)c(OC)c1OC
InChIInChI=1S/C13H13ClN2O5S/c1-18-9-5-4-7(10(19-2)11(9)20-3)13(17)21-6-8-12(14)22-16-15-8/h4-5H,6H2,1-3H3
InChIKeyIWGYNDFZWQVPTN-UHFFFAOYSA-N
MW344.78 g/mol
LogP2.57
Rot. Bonds6

About (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate

(5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate (PubChem CID 37291845) has the molecular formula C13H13ClN2O5S and a molecular weight of 344.78 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate
PubChem CID37291845
Molecular FormulaC13H13ClN2O5S
Molecular Weight344.78 g/mol
Exact Mass344.02
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnsc2Cl)c(OC)c1OC
InChIInChI=1S/C13H13ClN2O5S/c1-18-9-5-4-7(10(19-2)11(9)20-3)13(17)21-6-8-12(14)22-16-15-8/h4-5H,6H2,1-3H3
InChIKeyIWGYNDFZWQVPTN-UHFFFAOYSA-N
XLogP2.57
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate (CID 37291845) is (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCc2nnsc2Cl)c(OC)c1OC.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate?
The InChIKey is IWGYNDFZWQVPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5S/c1-18-9-5-4-7(10(19-2)11(9)20-3)13(17)21-6-8-12(14)22-16-15-8/h4-5H,6H2,1-3H3.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate?
(5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate has a molecular weight of 344.78 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 37291845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).