(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

C18H12ClN3O3S2 — CID 55422625

IUPAC(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1nnsc1Cl)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C18H12ClN3O3S2/c19-16-14(21-22-27-16)9-24-17(23)12-6-2-1-5-11(12)10-26-18-20-13-7-3-4-8-15(13)25-18/h1-8H,9-10H2
InChIKeyOZAJEZMCPRRHKE-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.98
Rot. Bonds6

About (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (PubChem CID 55422625) has the molecular formula C18H12ClN3O3S2 and a molecular weight of 417.90 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
PubChem CID55422625
Molecular FormulaC18H12ClN3O3S2
Molecular Weight417.90 g/mol
Exact Mass417.00
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1nnsc1Cl)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C18H12ClN3O3S2/c19-16-14(21-22-27-16)9-24-17(23)12-6-2-1-5-11(12)10-26-18-20-13-7-3-4-8-15(13)25-18/h1-8H,9-10H2
InChIKeyOZAJEZMCPRRHKE-UHFFFAOYSA-N
XLogP4.98
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805139
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 31722241
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805138
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 8980751
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (CID 55422625) is (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is O=C(OCc1nnsc1Cl)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is OZAJEZMCPRRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S2/c19-16-14(21-22-27-16)9-24-17(23)12-6-2-1-5-11(12)10-26-18-20-13-7-3-4-8-15(13)25-18/h1-8H,9-10H2.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 417.90 g/mol, XLogP of 4.98, 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-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 55422625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).