(5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate

C12H11ClN2O4S — CID 46620533

IUPAC(5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1nnsc1Cl
InChIInChI=1S/C12H11ClN2O4S/c1-17-8-4-3-5-9(18-2)10(8)12(16)19-6-7-11(13)20-15-14-7/h3-5H,6H2,1-2H3
InChIKeyNTBJKCYXWLDCQP-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.57
Rot. Bonds5

About (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate

(5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate (PubChem CID 46620533) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate
PubChem CID46620533
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1nnsc1Cl
InChIInChI=1S/C12H11ClN2O4S/c1-17-8-4-3-5-9(18-2)10(8)12(16)19-6-7-11(13)20-15-14-7/h3-5H,6H2,1-2H3
InChIKeyNTBJKCYXWLDCQP-UHFFFAOYSA-N
XLogP2.57
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate (CID 46620533) is (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCc1nnsc1Cl.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate?
The InChIKey is NTBJKCYXWLDCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-17-8-4-3-5-9(18-2)10(8)12(16)19-6-7-11(13)20-15-14-7/h3-5H,6H2,1-2H3.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate?
(5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate has a molecular weight of 314.75 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 46620533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).