2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide

C25H21BrFN3O3S2 — CID 3328869

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)Sc2nc3ccccc3s2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H21BrFN3O3S2/c1-15(34-25-29-20-5-3-4-6-22(20)35-25)24(31)30-28-13-17-11-19(26)23(21(12-17)32-2)33-14-16-7-9-18(27)10-8-16/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyCNEUBAYJWXTAKZ-UHFFFAOYSA-N
MW574.50 g/mol
LogP6.42
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide (PubChem CID 3328869) has the molecular formula C25H21BrFN3O3S2 and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
PubChem CID3328869
Molecular FormulaC25H21BrFN3O3S2
Molecular Weight574.50 g/mol
Exact Mass573.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)Sc2nc3ccccc3s2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H21BrFN3O3S2/c1-15(34-25-29-20-5-3-4-6-22(20)35-25)24(31)30-28-13-17-11-19(26)23(21(12-17)32-2)33-14-16-7-9-18(27)10-8-16/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyCNEUBAYJWXTAKZ-UHFFFAOYSA-N
XLogP6.42
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3933177
(2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 124534843
(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
CID 124535373
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126237319
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 19658253
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide (CID 3328869) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide is COc1cc(C=NNC(=O)C(C)Sc2nc3ccccc3s2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?
The InChIKey is CNEUBAYJWXTAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O3S2/c1-15(34-25-29-20-5-3-4-6-22(20)35-25)24(31)30-28-13-17-11-19(26)23(21(12-17)32-2)33-14-16-7-9-18(27)10-8-16/h3-13,15H,14H2,1-2H3,(H,30,31).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide has a molecular weight of 574.50 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide is sourced from PubChem (CID 3328869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).