2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C20H22N2O3S2 — CID 100549925

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1
InChIInChI=1S/C20H22N2O3S2/c1-13(2)22-17-9-6-15(10-18(17)27-20(22)24)21-19(23)12-26-11-14-4-7-16(25-3)8-5-14/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeySLKXTLBFAMNLGN-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.52
Rot. Bonds7

About 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100549925) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
PubChem CID100549925
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1
InChIInChI=1S/C20H22N2O3S2/c1-13(2)22-17-9-6-15(10-18(17)27-20(22)24)21-19(23)12-26-11-14-4-7-16(25-3)8-5-14/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeySLKXTLBFAMNLGN-UHFFFAOYSA-N
XLogP4.52
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100560197
3,5-dimethoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100550125
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 100537432
3-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)naphthalene-2-carboxamide
CID 100557188
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 100554675
(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100549791
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 125075075
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 100549830
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
1-(2-methoxyphenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)urea
CID 100561516
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100547326
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551860

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100549925) is 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is COc1ccc(CSCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is SLKXTLBFAMNLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13(2)22-17-9-6-15(10-18(17)27-20(22)24)21-19(23)12-26-11-14-4-7-16(25-3)8-5-14/h4-10,13H,11-12H2,1-3H3,(H,21,23).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 402.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100549925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).