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

C24H22N4O2S — CID 110522643

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccccc2/C=N\NC(=O)Cc2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C24H22N4O2S/c1-16-6-8-17(9-7-16)15-30-21-5-3-2-4-19(21)14-26-28-23(29)13-18-10-11-20-22(12-18)31-24(25)27-20/h2-12,14H,13,15H2,1H3,(H2,25,27)(H,28,29)/b26-14-
InChIKeyOTHHYIXSCKPHGM-WGARJPEWSA-N
MW430.53 g/mol
LogP4.46
Rot. Bonds7

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

2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 110522643) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID110522643
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccccc2/C=N\NC(=O)Cc2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C24H22N4O2S/c1-16-6-8-17(9-7-16)15-30-21-5-3-2-4-19(21)14-26-28-23(29)13-18-10-11-20-22(12-18)31-24(25)27-20/h2-12,14H,13,15H2,1H3,(H2,25,27)(H,28,29)/b26-14-
InChIKeyOTHHYIXSCKPHGM-WGARJPEWSA-N
XLogP4.46
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
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-amino-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522559
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-(2,4-dimethylphenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133143940
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)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 110522655
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide
CID 110522669
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]acetamide
CID 110522702
2-(2,4-dimethylphenyl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 99944529
2-(4-chlorophenyl)-N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379839
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 110522713
2-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060012

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 110522643) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(COc2ccccc2/C=N\NC(=O)Cc2ccc3nc(N)sc3c2)cc1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is OTHHYIXSCKPHGM-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16-6-8-17(9-7-16)15-30-21-5-3-2-4-19(21)14-26-28-23(29)13-18-10-11-20-22(12-18)31-24(25)27-20/h2-12,14H,13,15H2,1H3,(H2,25,27)(H,28,29)/b26-14-.
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 430.53 g/mol, XLogP of 4.46, 7 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)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 110522643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).