(5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate

C17H13ClN2O3S — CID 30497641

IUPAC(5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate
SMILESO=C(OCc1nnsc1Cl)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H13ClN2O3S/c18-16-15(19-20-24-16)11-23-17(21)13-6-8-14(9-7-13)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyCIUKUWCGLHAJSM-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.13
Rot. Bonds6

About (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate

(5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate (PubChem CID 30497641) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate
PubChem CID30497641
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate
SMILESO=C(OCc1nnsc1Cl)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H13ClN2O3S/c18-16-15(19-20-24-16)11-23-17(21)13-6-8-14(9-7-13)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyCIUKUWCGLHAJSM-UHFFFAOYSA-N
XLogP4.13
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate (CID 30497641) is (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate is O=C(OCc1nnsc1Cl)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate?
The InChIKey is CIUKUWCGLHAJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c18-16-15(19-20-24-16)11-23-17(21)13-6-8-14(9-7-13)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate?
(5-chlorothiadiazol-4-yl)methyl 4-phenylmethoxybenzoate has a molecular weight of 360.82 g/mol, XLogP of 4.13, 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 4-phenylmethoxybenzoate is sourced from PubChem (CID 30497641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).