2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H17ClFN3O2S2 — CID 46300614

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C23H17ClFN3O2S2/c24-18-7-4-8-19(25)17(18)13-30-16-6-3-5-15(11-16)12-26-28-22(29)14-31-23-27-20-9-1-2-10-21(20)32-23/h1-12H,13-14H2,(H,28,29)/b26-12+
InChIKeyMBVDDURTXULVAI-RPPGKUMJSA-N
MW485.99 g/mol
LogP5.91
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 46300614) has the molecular formula C23H17ClFN3O2S2 and a molecular weight of 485.99 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID46300614
Molecular FormulaC23H17ClFN3O2S2
Molecular Weight485.99 g/mol
Exact Mass485.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C23H17ClFN3O2S2/c24-18-7-4-8-19(25)17(18)13-30-16-6-3-5-15(11-16)12-26-28-22(29)14-31-23-27-20-9-1-2-10-21(20)32-23/h1-12H,13-14H2,(H,28,29)/b26-12+
InChIKeyMBVDDURTXULVAI-RPPGKUMJSA-N
XLogP5.91
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.91
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'}

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300612
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300952
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-butoxyphenyl)methylideneamino]acetamide
CID 46300607
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6872642
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6872909
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872767
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300731
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 46300614) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is MBVDDURTXULVAI-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H17ClFN3O2S2/c24-18-7-4-8-19(25)17(18)13-30-16-6-3-5-15(11-16)12-26-28-22(29)14-31-23-27-20-9-1-2-10-21(20)32-23/h1-12H,13-14H2,(H,28,29)/b26-12+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 485.99 g/mol, XLogP of 5.91, 8 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)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).