2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide

C22H26N2O4S2 — CID 55748506

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
SMILESCOCCOc1ccc(C(C)NC(=O)CSCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H26N2O4S2/c1-15(16-8-9-18(19(12-16)27-3)28-11-10-26-2)23-21(25)13-29-14-22-24-17-6-4-5-7-20(17)30-22/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,25)
InChIKeyTZOJZIFMPGTHHJ-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.44
Rot. Bonds11

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide (PubChem CID 55748506) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
PubChem CID55748506
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
SMILESCOCCOc1ccc(C(C)NC(=O)CSCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H26N2O4S2/c1-15(16-8-9-18(19(12-16)27-3)28-11-10-26-2)23-21(25)13-29-14-22-24-17-6-4-5-7-20(17)30-22/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,25)
InChIKeyTZOJZIFMPGTHHJ-UHFFFAOYSA-N
XLogP4.44
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637287
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 55587219
5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide
CID 55806868
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 55797774
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980499
3-amino-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 119722964
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55748601
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55747871
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
CID 3547444
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 55748572

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide (CID 55748506) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide is COCCOc1ccc(C(C)NC(=O)CSCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?
The InChIKey is TZOJZIFMPGTHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-15(16-8-9-18(19(12-16)27-3)28-11-10-26-2)23-21(25)13-29-14-22-24-17-6-4-5-7-20(17)30-22/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide has a molecular weight of 446.59 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 55748506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).