(5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate

C13H13ClN2O3S — CID 55419183

IUPAC(5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2nnsc2Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-9-2-4-10(5-3-9)18-7-6-12(17)19-8-11-13(14)20-16-15-11/h2-5H,6-8H2,1H3
InChIKeyQVWPKLMYCXDSIP-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.01
Rot. Bonds6

About (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate

(5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate (PubChem CID 55419183) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
PubChem CID55419183
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2nnsc2Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-9-2-4-10(5-3-9)18-7-6-12(17)19-8-11-13(14)20-16-15-11/h2-5H,6-8H2,1H3
InChIKeyQVWPKLMYCXDSIP-UHFFFAOYSA-N
XLogP3.01
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 3-(4-methylphenoxy)propanoate
CID 55443409
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840611
(1-amino-1-oxopropan-2-yl) 3-(4-methylphenoxy)propanoate
CID 42901568
(5-chlorothiadiazol-4-yl)methyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 46617152
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
N-methoxy-3-(4-methylphenoxy)propanamide
CID 60716976
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methylphenoxy)propanoate
CID 9139477
(5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate
CID 55817867
(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 30501026
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
3-[4-(4-methylphenyl)phenoxy]propanehydrazide
CID 63568541

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate (CID 55419183) is (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCc2nnsc2Cl)cc1.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate?
The InChIKey is QVWPKLMYCXDSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-9-2-4-10(5-3-9)18-7-6-12(17)19-8-11-13(14)20-16-15-11/h2-5H,6-8H2,1H3.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate?
(5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate has a molecular weight of 312.78 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 55419183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).