2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole

C23H25N3S — CID 139475034

IUPAC2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole
SMILESCC(C)(C)c1nc2cc(CC(C)(C)c3ncc4ccccc4n3)ccc2s1
InChIInChI=1S/C23H25N3S/c1-22(2,3)21-26-18-12-15(10-11-19(18)27-21)13-23(4,5)20-24-14-16-8-6-7-9-17(16)25-20/h6-12,14H,13H2,1-5H3
InChIKeyZWECGLFRQDACCF-UHFFFAOYSA-N
MW375.54 g/mol
LogP6.06
Rot. Bonds3

About 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole

2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole (PubChem CID 139475034) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole
PubChem CID139475034
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC Name2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole
SMILESCC(C)(C)c1nc2cc(CC(C)(C)c3ncc4ccccc4n3)ccc2s1
InChIInChI=1S/C23H25N3S/c1-22(2,3)21-26-18-12-15(10-11-19(18)27-21)13-23(4,5)20-24-14-16-8-6-7-9-17(16)25-20/h6-12,14H,13H2,1-5H3
InChIKeyZWECGLFRQDACCF-UHFFFAOYSA-N
XLogP6.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-benzofuran-3-yl)-2-methylpropyl]-2-tert-butyl-1,3-benzothiazole
CID 126672653
(2-tert-butyl-1,3-benzothiazol-5-yl)methanamine
CID 82286426
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683
1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine
CID 117379784
2-tert-butyl-7-[2-(1H-indol-3-yl)-2-methylpropyl]quinazoline
CID 155455537
2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 71228887
2-tert-butyl-1,3-benzothiazole-5-carbonitrile
CID 117308454
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
1-(7-tert-butylnaphthalen-2-yl)-2-quinolin-3-ylpropan-2-ol
CID 91563898
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole?
The IUPAC name of 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole (CID 139475034) is 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole.
What is the SMILES notation for 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole?
The canonical SMILES for 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole is CC(C)(C)c1nc2cc(CC(C)(C)c3ncc4ccccc4n3)ccc2s1.
What is the InChIKey of 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole?
The InChIKey is ZWECGLFRQDACCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S/c1-22(2,3)21-26-18-12-15(10-11-19(18)27-21)13-23(4,5)20-24-14-16-8-6-7-9-17(16)25-20/h6-12,14H,13H2,1-5H3.
What are the key properties of 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole?
2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole has a molecular weight of 375.54 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-methyl-2-quinazolin-2-ylpropyl)-1,3-benzothiazole is sourced from PubChem (CID 139475034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).