2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

C17H17N3O2S2 — CID 1017224

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-22-13-5-2-11(3-6-13)9-19-16(21)10-23-17-20-14-7-4-12(18)8-15(14)24-17/h2-8H,9-10,18H2,1H3,(H,19,21)
InChIKeyVNOGTMIXONGPBO-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.30
Rot. Bonds6

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 1017224) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID1017224
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-22-13-5-2-11(3-6-13)9-19-16(21)10-23-17-20-14-7-4-12(18)8-15(14)24-17/h2-8H,9-10,18H2,1H3,(H,19,21)
InChIKeyVNOGTMIXONGPBO-UHFFFAOYSA-N
XLogP3.30
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
N-{1-[4-(Benzothiazol-2-yloxy)-benzyl]-piperidin-4-yl}-2-hydroxy-acetamide
CID 11200344
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
CID 11291973
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
N-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)acetamide
CID 24901588
[(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)carbamoyl]methyl acetate
CID 24901589
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidine-4-carboxamide
CID 24901590
N-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
CID 24901591
[(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)carbamoyl]methyl acetate
CID 24901592
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]acetamide
CID 934737
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
CID 2568857

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 1017224) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nc3ccc(N)cc3s2)cc1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is VNOGTMIXONGPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-22-13-5-2-11(3-6-13)9-19-16(21)10-23-17-20-14-7-4-12(18)8-15(14)24-17/h2-8H,9-10,18H2,1H3,(H,19,21).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 359.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1017224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).