S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate

C24H23N3O3S2 — CID 71510011

IUPACS-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)Sc4nnc(C)s4)cc3)no2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-3-4-5-14-29-20-12-10-18(11-13-20)22-15-21(27-30-22)17-6-8-19(9-7-17)23(28)32-24-26-25-16(2)31-24/h6-13,15H,3-5,14H2,1-2H3
InChIKeyIBTJCJQVHBJNCC-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.67
Rot. Bonds9

About S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate

S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate (PubChem CID 71510011) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate.

Molecular Properties

Compound NameS-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
PubChem CID71510011
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC NameS-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)Sc4nnc(C)s4)cc3)no2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-3-4-5-14-29-20-12-10-18(11-13-20)22-15-21(27-30-22)17-6-8-19(9-7-17)23(28)32-24-26-25-16(2)31-24/h6-13,15H,3-5,14H2,1-2H3
InChIKeyIBTJCJQVHBJNCC-UHFFFAOYSA-N
XLogP6.67
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 121382191
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 87174173
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252
N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-4-pentoxybenzamide
CID 35344022
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 161155612

Frequently Asked Questions

What is the IUPAC name of S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate?
The IUPAC name of S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate (CID 71510011) is S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate.
What is the SMILES notation for S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate?
The canonical SMILES for S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)Sc4nnc(C)s4)cc3)no2)cc1.
What is the InChIKey of S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate?
The InChIKey is IBTJCJQVHBJNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-3-4-5-14-29-20-12-10-18(11-13-20)22-15-21(27-30-22)17-6-8-19(9-7-17)23(28)32-24-26-25-16(2)31-24/h6-13,15H,3-5,14H2,1-2H3.
What are the key properties of S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate?
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate has a molecular weight of 465.60 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate is sourced from PubChem (CID 71510011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).