(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide

C22H14Br2Cl2N2O2S — CID 124542374

IUPAC(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H14Br2Cl2N2O2S/c1-11(30-18-7-6-13(25)10-16(18)26)21(29)28-20-14(8-12(23)9-15(20)24)22-27-17-4-2-3-5-19(17)31-22/h2-11H,1H3,(H,28,29)/t11-/m0/s1
InChIKeyYNENGZZKLVPXBA-NSHDSACASA-N
MW601.15 g/mol
LogP8.20
Rot. Bonds5

About (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide

(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 124542374) has the molecular formula C22H14Br2Cl2N2O2S and a molecular weight of 601.15 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID124542374
Molecular FormulaC22H14Br2Cl2N2O2S
Molecular Weight601.15 g/mol
Exact Mass597.85
IUPAC Name(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H14Br2Cl2N2O2S/c1-11(30-18-7-6-13(25)10-16(18)26)21(29)28-20-14(8-12(23)9-15(20)24)22-27-17-4-2-3-5-19(17)31-22/h2-11H,1H3,(H,28,29)/t11-/m0/s1
InChIKeyYNENGZZKLVPXBA-NSHDSACASA-N
XLogP8.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.15
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
CID 17110415
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17318566
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4664403
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
CID 17316168
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
CID 16549812
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2676975
N-(4-bromophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2725599
(2S)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800
(2S)-2-(2,4-dichlorophenoxy)-N-quinolin-2-ylpropanamide
CID 1075192
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide (CID 124542374) is (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is YNENGZZKLVPXBA-NSHDSACASA-N. The full InChI is InChI=1S/C22H14Br2Cl2N2O2S/c1-11(30-18-7-6-13(25)10-16(18)26)21(29)28-20-14(8-12(23)9-15(20)24)22-27-17-4-2-3-5-19(17)31-22/h2-11H,1H3,(H,28,29)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide?
(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 601.15 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 124542374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).