N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide

C26H24ClN3O3S2 — CID 124530142

IUPACN-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
SMILESO=C(CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S2/c27-19-7-10-21(11-8-19)33-15-14-28-25(32)17-34-26-30-22-12-9-20(16-23(22)35-26)29-24(31)13-6-18-4-2-1-3-5-18/h1-5,7-12,16H,6,13-15,17H2,(H,28,32)(H,29,31)
InChIKeyDYECNHBEDVQKGS-UHFFFAOYSA-N
MW526.08 g/mol
LogP5.81
Rot. Bonds11

About N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide

N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide (PubChem CID 124530142) has the molecular formula C26H24ClN3O3S2 and a molecular weight of 526.08 g/mol. Its IUPAC name is N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
PubChem CID124530142
Molecular FormulaC26H24ClN3O3S2
Molecular Weight526.08 g/mol
Exact Mass525.09
IUPAC NameN-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
SMILESO=C(CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S2/c27-19-7-10-21(11-8-19)33-15-14-28-25(32)17-34-26-30-22-12-9-20(16-23(22)35-26)29-24(31)13-6-18-4-2-1-3-5-18/h1-5,7-12,16H,6,13-15,17H2,(H,28,32)(H,29,31)
InChIKeyDYECNHBEDVQKGS-UHFFFAOYSA-N
XLogP5.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 4587943
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
CID 4781570
3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid
CID 57340474
N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
CID 4179605
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978
N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
3-(4-chlorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 110443255
2-(2-chlorophenoxy)-N-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 23613213

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?
The IUPAC name of N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide (CID 124530142) is N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide is O=C(CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?
The InChIKey is DYECNHBEDVQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S2/c27-19-7-10-21(11-8-19)33-15-14-28-25(32)17-34-26-30-22-12-9-20(16-23(22)35-26)29-24(31)13-6-18-4-2-1-3-5-18/h1-5,7-12,16H,6,13-15,17H2,(H,28,32)(H,29,31).
What are the key properties of N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?
N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide has a molecular weight of 526.08 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 124530142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).