(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C18H13N3O3S2 — CID 7836444

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2s1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H13N3O3S2/c22-16(11-25-18-19-13-8-4-5-9-14(13)26-18)23-10-15-20-21-17(24-15)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyXNBJJIKXOJGKPN-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.18
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 7836444) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID7836444
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2s1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H13N3O3S2/c22-16(11-25-18-19-13-8-4-5-9-14(13)26-18)23-10-15-20-21-17(24-15)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyXNBJJIKXOJGKPN-UHFFFAOYSA-N
XLogP4.18
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[5-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 2401066
2-[4-(1,3-Benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole
CID 2408764
2-((Benzo[d]thiazol-2-ylmethyl)thio)-5-(2-bromophenyl)-1,3,4-oxadiazole
CID 2531424
3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2545651
2-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 2563737
Benzo[d]thiazol-2-ylmethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 4425567
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 156009621
1,3-Benzothiazol-2-ylmethyl benzoate
CID 1263576
2-Phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220783
Methyl 2-(2-((5-((benzo[d]thiazol-2-ylthio)methyl)-1,3,4-oxadiazol-2-yl)thio)acetamido)benzoate
CID 1600430
(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 8151898
2-(1,3-Benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 135335716

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 7836444) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2s1)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is XNBJJIKXOJGKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c22-16(11-25-18-19-13-8-4-5-9-14(13)26-18)23-10-15-20-21-17(24-15)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 383.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).