[5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol

C19H22N2OS — CID 70684862

IUPAC[5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol
SMILESCC(C)(C)c1ccc(CNc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)14-6-4-13(5-7-14)11-20-15-8-9-17-16(10-15)21-18(12-22)23-17/h4-10,20,22H,11-12H2,1-3H3
InChIKeyBFMMVDSULZSXCW-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.70
Rot. Bonds4

About [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol

[5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol (PubChem CID 70684862) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol
PubChem CID70684862
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name[5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol
SMILESCC(C)(C)c1ccc(CNc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)14-6-4-13(5-7-14)11-20-15-8-9-17-16(10-15)21-18(12-22)23-17/h4-10,20,22H,11-12H2,1-3H3
InChIKeyBFMMVDSULZSXCW-UHFFFAOYSA-N
XLogP4.70
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol?
The IUPAC name of [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol (CID 70684862) is [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol.
What is the SMILES notation for [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol?
The canonical SMILES for [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol is CC(C)(C)c1ccc(CNc2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol?
The InChIKey is BFMMVDSULZSXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-19(2,3)14-6-4-13(5-7-14)11-20-15-8-9-17-16(10-15)21-18(12-22)23-17/h4-10,20,22H,11-12H2,1-3H3.
What are the key properties of [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol?
[5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol has a molecular weight of 326.47 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-tert-butylphenyl)methylamino]-1,3-benzothiazol-2-yl]methanol is sourced from PubChem (CID 70684862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).