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

C23H19ClN4O2S — CID 110522694

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESNc1nc2ccc(CC(=O)N/N=C\c3ccc(OCc4ccccc4)c(Cl)c3)cc2s1
InChIInChI=1S/C23H19ClN4O2S/c24-18-10-17(7-9-20(18)30-14-15-4-2-1-3-5-15)13-26-28-22(29)12-16-6-8-19-21(11-16)31-23(25)27-19/h1-11,13H,12,14H2,(H2,25,27)(H,28,29)/b26-13-
InChIKeyRRVPVPYXTYEZEH-ZMFRSBBQSA-N
MW450.95 g/mol
LogP4.80
Rot. Bonds7

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

2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 110522694) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID110522694
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESNc1nc2ccc(CC(=O)N/N=C\c3ccc(OCc4ccccc4)c(Cl)c3)cc2s1
InChIInChI=1S/C23H19ClN4O2S/c24-18-10-17(7-9-20(18)30-14-15-4-2-1-3-5-15)13-26-28-22(29)12-16-6-8-19-21(11-16)31-23(25)27-19/h1-11,13H,12,14H2,(H2,25,27)(H,28,29)/b26-13-
InChIKeyRRVPVPYXTYEZEH-ZMFRSBBQSA-N
XLogP4.80
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.80
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-(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)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110522643
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)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide
CID 110522669
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)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 110522713
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 110522784
2-amino-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522559
N'-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-N-methyloxamide
CID 8901800
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 1410288
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]methanamine
CID 110507323

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 110522694) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide is Nc1nc2ccc(CC(=O)N/N=C\c3ccc(OCc4ccccc4)c(Cl)c3)cc2s1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RRVPVPYXTYEZEH-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c24-18-10-17(7-9-20(18)30-14-15-4-2-1-3-5-15)13-26-28-22(29)12-16-6-8-19-21(11-16)31-23(25)27-19/h1-11,13H,12,14H2,(H2,25,27)(H,28,29)/b26-13-.
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 450.95 g/mol, XLogP of 4.80, 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)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 110522694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).