2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol

C24H36N2OS2 — CID 25222465

IUPAC2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol
SMILESCN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCSCC1
InChIInChI=1S/C24H36N2OS2/c1-22(2,3)17-13-16(14-18(20(17)27)23(4,5)6)19-15-29-21(25-19)24(26(7)8)9-11-28-12-10-24/h13-15,27H,9-12H2,1-8H3
InChIKeyGCLBDUBKVIKULL-UHFFFAOYSA-N
MW432.70 g/mol
LogP6.39
Rot. Bonds3

About 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol

2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol (PubChem CID 25222465) has the molecular formula C24H36N2OS2 and a molecular weight of 432.70 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol
PubChem CID25222465
Molecular FormulaC24H36N2OS2
Molecular Weight432.70 g/mol
Exact Mass432.23
IUPAC Name2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol
SMILESCN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCSCC1
InChIInChI=1S/C24H36N2OS2/c1-22(2,3)17-13-16(14-18(20(17)27)23(4,5)6)19-15-29-21(25-19)24(26(7)8)9-11-28-12-10-24/h13-15,27H,9-12H2,1-8H3
InChIKeyGCLBDUBKVIKULL-UHFFFAOYSA-N
XLogP6.39
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol (CID 25222465) is 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol is CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCSCC1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol?
The InChIKey is GCLBDUBKVIKULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2OS2/c1-22(2,3)17-13-16(14-18(20(17)27)23(4,5)6)19-15-29-21(25-19)24(26(7)8)9-11-28-12-10-24/h13-15,27H,9-12H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol?
2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol has a molecular weight of 432.70 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 25222465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).