N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide

C23H18Br2N2OS — CID 17318493

IUPACN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2c(Br)cc(Br)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H18Br2N2OS/c1-13(2)14-7-9-15(10-8-14)22(28)27-21-17(11-16(24)12-18(21)25)23-26-19-5-3-4-6-20(19)29-23/h3-13H,1-2H3,(H,27,28)
InChIKeyJVWOGUKNJRRQME-UHFFFAOYSA-N
MW530.29 g/mol
LogP7.86
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide (PubChem CID 17318493) has the molecular formula C23H18Br2N2OS and a molecular weight of 530.29 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide
PubChem CID17318493
Molecular FormulaC23H18Br2N2OS
Molecular Weight530.29 g/mol
Exact Mass527.95
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2c(Br)cc(Br)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H18Br2N2OS/c1-13(2)14-7-9-15(10-8-14)22(28)27-21-17(11-16(24)12-18(21)25)23-26-19-5-3-4-6-20(19)29-23/h3-13H,1-2H3,(H,27,28)
InChIKeyJVWOGUKNJRRQME-UHFFFAOYSA-N
XLogP7.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
CID 17110415
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
CID 17316168
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 124542374
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17316265
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 2902322
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17318560
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17318566
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318481
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide (CID 17318493) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2c(Br)cc(Br)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide?
The InChIKey is JVWOGUKNJRRQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N2OS/c1-13(2)14-7-9-15(10-8-14)22(28)27-21-17(11-16(24)12-18(21)25)23-26-19-5-3-4-6-20(19)29-23/h3-13H,1-2H3,(H,27,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide has a molecular weight of 530.29 g/mol, XLogP of 7.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17318493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).