2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole

C13H15ClN2OS — CID 58390890

IUPAC2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2ccc(OC)c(Cl)c2)s1
InChIInChI=1S/C13H15ClN2OS/c1-3-4-5-12-15-16-13(18-12)9-6-7-11(17-2)10(14)8-9/h6-8H,3-5H2,1-2H3
InChIKeyGSEMUJGUKWGQAD-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.21
Rot. Bonds5

About 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole

2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole (PubChem CID 58390890) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
PubChem CID58390890
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2ccc(OC)c(Cl)c2)s1
InChIInChI=1S/C13H15ClN2OS/c1-3-4-5-12-15-16-13(18-12)9-6-7-11(17-2)10(14)8-9/h6-8H,3-5H2,1-2H3
InChIKeyGSEMUJGUKWGQAD-UHFFFAOYSA-N
XLogP4.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037405
5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732174
2-butyl-5-[7-(5-butyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-decyl-5-[7-(5-decyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-hexyl-5-[7-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-nonyl-5-[7-(5-nonyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-octyl-5-[7-(5-octyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-pentyl-5-[7-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 161296818
3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81306922
2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole
CID 58037423
2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole
CID 58390933
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037401
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole (CID 58390890) is 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole is CCCCc1nnc(-c2ccc(OC)c(Cl)c2)s1.
What is the InChIKey of 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is GSEMUJGUKWGQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-3-4-5-12-15-16-13(18-12)9-6-7-11(17-2)10(14)8-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole?
2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 282.80 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 58390890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).