4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole

C16H17N3S2 — CID 2739454

IUPAC4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole
SMILESCC(C)(C)c1csc(Cc2ccc(-c3csnn3)cc2)n1
InChIInChI=1S/C16H17N3S2/c1-16(2,3)14-10-20-15(17-14)8-11-4-6-12(7-5-11)13-9-21-19-18-13/h4-7,9-10H,8H2,1-3H3
InChIKeyMAQRKHPKPMGUPT-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.55
Rot. Bonds3

About 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole

4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole (PubChem CID 2739454) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole
PubChem CID2739454
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole
SMILESCC(C)(C)c1csc(Cc2ccc(-c3csnn3)cc2)n1
InChIInChI=1S/C16H17N3S2/c1-16(2,3)14-10-20-15(17-14)8-11-4-6-12(7-5-11)13-9-21-19-18-13/h4-7,9-10H,8H2,1-3H3
InChIKeyMAQRKHPKPMGUPT-UHFFFAOYSA-N
XLogP4.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole
CID 20774353
1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]propan-1-amine
CID 79817396
5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylaniline
CID 79817942
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzaldehyde
CID 79817070
2-[(3-bromophenyl)methyl]-4-tert-butyl-1,3-thiazole
CID 113415601
5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyridin-3-ol
CID 83130372
6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyridazin-3-amine
CID 79818210
4-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]phenol
CID 53391458
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-methylphenyl)propan-2-ol
CID 79819728
6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-ethylpyridazin-3-amine
CID 79816691
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833
4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline
CID 163208092

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole?
The IUPAC name of 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole (CID 2739454) is 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole.
What is the SMILES notation for 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole?
The canonical SMILES for 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole is CC(C)(C)c1csc(Cc2ccc(-c3csnn3)cc2)n1.
What is the InChIKey of 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole?
The InChIKey is MAQRKHPKPMGUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-16(2,3)14-10-20-15(17-14)8-11-4-6-12(7-5-11)13-9-21-19-18-13/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole?
4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole has a molecular weight of 315.47 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]thiadiazole is sourced from PubChem (CID 2739454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).