2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide

C25H24N4O2S — CID 110522669

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide
SMILESNc1nc2ccc(CC(=O)N/N=C\c3ccc(OCCCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C25H24N4O2S/c26-25-28-22-13-10-20(15-23(22)32-25)16-24(30)29-27-17-19-8-11-21(12-9-19)31-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,15,17H,4,7,14,16H2,(H2,26,28)(H,29,30)/b27-17-
InChIKeyBYGCWZSZUVTGKZ-PKAZHMFMSA-N
MW444.56 g/mol
LogP4.58
Rot. Bonds9

About 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide

2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide (PubChem CID 110522669) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide
PubChem CID110522669
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide
SMILESNc1nc2ccc(CC(=O)N/N=C\c3ccc(OCCCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C25H24N4O2S/c26-25-28-22-13-10-20(15-23(22)32-25)16-24(30)29-27-17-19-8-11-21(12-9-19)31-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,15,17H,4,7,14,16H2,(H2,26,28)(H,29,30)/b27-17-
InChIKeyBYGCWZSZUVTGKZ-PKAZHMFMSA-N
XLogP4.58
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110522694
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110522782
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 110522784
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874296
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 110522655
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]acetamide
CID 110522633
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]acetamide
CID 110522702
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 110522713
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110522643
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6875423
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205
6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide
CID 110525978

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide (CID 110522669) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide is Nc1nc2ccc(CC(=O)N/N=C\c3ccc(OCCCc4ccccc4)cc3)cc2s1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide?
The InChIKey is BYGCWZSZUVTGKZ-PKAZHMFMSA-N. The full InChI is InChI=1S/C25H24N4O2S/c26-25-28-22-13-10-20(15-23(22)32-25)16-24(30)29-27-17-19-8-11-21(12-9-19)31-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,15,17H,4,7,14,16H2,(H2,26,28)(H,29,30)/b27-17-.
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide has a molecular weight of 444.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 110522669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).