2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one

C19H14Br2N2OS2 — CID 151446517

IUPAC2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one
SMILESCC(C(=O)C(C)c1ccc2nc(Br)sc2c1)c1ccc2nc(Br)sc2c1
InChIInChI=1S/C19H14Br2N2OS2/c1-9(11-3-5-13-15(7-11)25-18(20)22-13)17(24)10(2)12-4-6-14-16(8-12)26-19(21)23-14/h3-10H,1-2H3
InChIKeyPFPOVIBSCIEEBM-UHFFFAOYSA-N
MW510.28 g/mol
LogP6.91
Rot. Bonds4

About 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one

2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one (PubChem CID 151446517) has the molecular formula C19H14Br2N2OS2 and a molecular weight of 510.28 g/mol. Its IUPAC name is 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one
PubChem CID151446517
Molecular FormulaC19H14Br2N2OS2
Molecular Weight510.28 g/mol
Exact Mass507.89
IUPAC Name2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one
SMILESCC(C(=O)C(C)c1ccc2nc(Br)sc2c1)c1ccc2nc(Br)sc2c1
InChIInChI=1S/C19H14Br2N2OS2/c1-9(11-3-5-13-15(7-11)25-18(20)22-13)17(24)10(2)12-4-6-14-16(8-12)26-19(21)23-14/h3-10H,1-2H3
InChIKeyPFPOVIBSCIEEBM-UHFFFAOYSA-N
XLogP6.91
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.28
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 84632832
3,3-diphenyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 43989546
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanol
CID 84698997
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126644816
2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol
CID 116994009
1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903693
O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate
CID 87233758
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one?
The IUPAC name of 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one (CID 151446517) is 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one?
The canonical SMILES for 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one is CC(C(=O)C(C)c1ccc2nc(Br)sc2c1)c1ccc2nc(Br)sc2c1.
What is the InChIKey of 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one?
The InChIKey is PFPOVIBSCIEEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2OS2/c1-9(11-3-5-13-15(7-11)25-18(20)22-13)17(24)10(2)12-4-6-14-16(8-12)26-19(21)23-14/h3-10H,1-2H3.
What are the key properties of 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one?
2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one has a molecular weight of 510.28 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one is sourced from PubChem (CID 151446517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).