2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole

C17H14N2S2 — CID 11781873

IUPAC2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
SMILESCC(C)(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C17H14N2S2/c1-17(2,15-18-11-7-3-5-9-13(11)20-15)16-19-12-8-4-6-10-14(12)21-16/h3-10H,1-2H3
InChIKeyQRJDJZGUHYIGNY-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.23
Rot. Bonds2

About 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole

2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole (PubChem CID 11781873) has the molecular formula C17H14N2S2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
PubChem CID11781873
Molecular FormulaC17H14N2S2
Molecular Weight310.45 g/mol
Exact Mass310.06
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
SMILESCC(C)(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C17H14N2S2/c1-17(2,15-18-11-7-3-5-9-13(11)20-15)16-19-12-8-4-6-10-14(12)21-16/h3-10H,1-2H3
InChIKeyQRJDJZGUHYIGNY-UHFFFAOYSA-N
XLogP5.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole
CID 161325644
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
CID 10881727
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole (CID 11781873) is 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole is CC(C)(c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole?
The InChIKey is QRJDJZGUHYIGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S2/c1-17(2,15-18-11-7-3-5-9-13(11)20-15)16-19-12-8-4-6-10-14(12)21-16/h3-10H,1-2H3.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole?
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole has a molecular weight of 310.45 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 11781873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).