N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide

C22H25FN2O3S — CID 4533956

IUPACN-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cccc(F)c3n2CCOC)cc1
InChIInChI=1S/C22H25FN2O3S/c1-3-4-5-14-28-17-11-9-16(10-12-17)21(26)24-22-25(13-15-27-2)20-18(23)7-6-8-19(20)29-22/h6-12H,3-5,13-15H2,1-2H3/b24-22-
InChIKeySTXRSEXNJBTSKI-GYHWCHFESA-N
MW416.52 g/mol
LogP4.80
Rot. Bonds9

About N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide

N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide (PubChem CID 4533956) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
PubChem CID4533956
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC NameN-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cccc(F)c3n2CCOC)cc1
InChIInChI=1S/C22H25FN2O3S/c1-3-4-5-14-28-17-11-9-16(10-12-17)21(26)24-22-25(13-15-27-2)20-18(23)7-6-8-19(20)29-22/h6-12H,3-5,13-15H2,1-2H3/b24-22-
InChIKeySTXRSEXNJBTSKI-GYHWCHFESA-N
XLogP4.80
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 40888297
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3682908
4-cyano-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4252332
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 8610606
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 4085701
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087
4-butoxy-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886422
3-ethylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41005082
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4062411
4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697470
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The IUPAC name of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide (CID 4533956) is N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide.
What is the SMILES notation for N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The canonical SMILES for N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)/N=c2\sc3cccc(F)c3n2CCOC)cc1.
What is the InChIKey of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The InChIKey is STXRSEXNJBTSKI-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-3-4-5-14-28-17-11-9-16(10-12-17)21(26)24-22-25(13-15-27-2)20-18(23)7-6-8-19(20)29-22/h6-12H,3-5,13-15H2,1-2H3/b24-22-.
What are the key properties of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide has a molecular weight of 416.52 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide is sourced from PubChem (CID 4533956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).