2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide

C23H23ClN4OS2 — CID 50864905

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)CSc3nc4ccccc4s3)cc21
InChIInChI=1S/C23H23ClN4OS2/c1-14-11-23(2,3)28(4)19-10-17(24)15(9-16(14)19)12-25-27-21(29)13-30-22-26-18-7-5-6-8-20(18)31-22/h5-12H,13H2,1-4H3,(H,27,29)/b25-12+
InChIKeyZGAZWHCANPLOCO-BRJLIKDPSA-N
MW471.05 g/mol
LogP5.82
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50864905) has the molecular formula C23H23ClN4OS2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
PubChem CID50864905
Molecular FormulaC23H23ClN4OS2
Molecular Weight471.05 g/mol
Exact Mass470.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)CSc3nc4ccccc4s3)cc21
InChIInChI=1S/C23H23ClN4OS2/c1-14-11-23(2,3)28(4)19-10-17(24)15(9-16(14)19)12-25-27-21(29)13-30-22-26-18-7-5-6-8-20(18)31-22/h5-12H,13H2,1-4H3,(H,27,29)/b25-12+
InChIKeyZGAZWHCANPLOCO-BRJLIKDPSA-N
XLogP5.82
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
CID 50868706
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 50864873
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4506829
N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]naphthalene-1-carboxamide
CID 50864943
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 5424329
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 50866866
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 110511720

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide (CID 50864905) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)CSc3nc4ccccc4s3)cc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is ZGAZWHCANPLOCO-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H23ClN4OS2/c1-14-11-23(2,3)28(4)19-10-17(24)15(9-16(14)19)12-25-27-21(29)13-30-22-26-18-7-5-6-8-20(18)31-22/h5-12H,13H2,1-4H3,(H,27,29)/b25-12+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 471.05 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50864905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).