4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide

C23H23N5O3S2 — CID 17047897

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide
SMILESCOc1ccc(/C=N/NC(=O)CCCSc2nc3ccccc3s2)cc1OCn1cccn1
InChIInChI=1S/C23H23N5O3S2/c1-30-19-10-9-17(14-20(19)31-16-28-12-5-11-25-28)15-24-27-22(29)8-4-13-32-23-26-18-6-2-3-7-21(18)33-23/h2-3,5-7,9-12,14-15H,4,8,13,16H2,1H3,(H,27,29)/b24-15+
InChIKeyBTWAWVRLDGUITA-BUVRLJJBSA-N
MW481.60 g/mol
LogP4.56
Rot. Bonds11

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide (PubChem CID 17047897) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide
PubChem CID17047897
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide
SMILESCOc1ccc(/C=N/NC(=O)CCCSc2nc3ccccc3s2)cc1OCn1cccn1
InChIInChI=1S/C23H23N5O3S2/c1-30-19-10-9-17(14-20(19)31-16-28-12-5-11-25-28)15-24-27-22(29)8-4-13-32-23-26-18-6-2-3-7-21(18)33-23/h2-3,5-7,9-12,14-15H,4,8,13,16H2,1H3,(H,27,29)/b24-15+
InChIKeyBTWAWVRLDGUITA-BUVRLJJBSA-N
XLogP4.56
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 17047913
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 1001675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3933177
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-butoxyphenyl)methylideneamino]acetamide
CID 46300607
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]butanamide
CID 17047940
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17047919
[4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 7902575

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide (CID 17047897) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide is COc1ccc(/C=N/NC(=O)CCCSc2nc3ccccc3s2)cc1OCn1cccn1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide?
The InChIKey is BTWAWVRLDGUITA-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-30-19-10-9-17(14-20(19)31-16-28-12-5-11-25-28)15-24-27-22(29)8-4-13-32-23-26-18-6-2-3-7-21(18)33-23/h2-3,5-7,9-12,14-15H,4,8,13,16H2,1H3,(H,27,29)/b24-15+.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide has a molecular weight of 481.60 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide is sourced from PubChem (CID 17047897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).