N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide

C24H21ClN2O2S2 — CID 2751701

IUPACN-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIInChI=1S/C24H21ClN2O2S2/c1-15-12-18(25)8-11-21(15)29-16(2)23(28)26-19-9-10-20-22(13-19)31-24(27-20)30-14-17-6-4-3-5-7-17/h3-13,16H,14H2,1-2H3,(H,26,28)
InChIKeyFLCAXIRTJMKKAX-UHFFFAOYSA-N
MW469.03 g/mol
LogP6.96
Rot. Bonds7

About N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide

N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide (PubChem CID 2751701) has the molecular formula C24H21ClN2O2S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
PubChem CID2751701
Molecular FormulaC24H21ClN2O2S2
Molecular Weight469.03 g/mol
Exact Mass468.07
IUPAC NameN-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIInChI=1S/C24H21ClN2O2S2/c1-15-12-18(25)8-11-21(15)29-16(2)23(28)26-19-9-10-20-22(13-19)31-24(27-20)30-14-17-6-4-3-5-7-17/h3-13,16H,14H2,1-2H3,(H,26,28)
InChIKeyFLCAXIRTJMKKAX-UHFFFAOYSA-N
XLogP6.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2676975
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-(4-chloro-2-methylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 3624899
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(2S)-2-phenylpropyl]propanamide
CID 8708990
2-(4-chloro-2-methylphenoxy)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 18230517
2-(4-chloro-2-methylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4192388

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The IUPAC name of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide (CID 2751701) is N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide.
What is the SMILES notation for N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The canonical SMILES for N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide is Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1.
What is the InChIKey of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The InChIKey is FLCAXIRTJMKKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S2/c1-15-12-18(25)8-11-21(15)29-16(2)23(28)26-19-9-10-20-22(13-19)31-24(27-20)30-14-17-6-4-3-5-7-17/h3-13,16H,14H2,1-2H3,(H,26,28).
What are the key properties of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide has a molecular weight of 469.03 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide is sourced from PubChem (CID 2751701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).