N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

C21H15FN2O2S — CID 40885648

IUPACN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H15FN2O2S/c1-24-19-17(22)8-5-9-18(19)27-21(24)23-20(25)14-10-12-16(13-11-14)26-15-6-3-2-4-7-15/h2-13H,1H3/b23-21-
InChIKeyJCXVUKUZNITNAT-LNVKXUELSA-N
MW378.43 g/mol
LogP4.91
Rot. Bonds3

About N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (PubChem CID 40885648) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
PubChem CID40885648
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC NameN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H15FN2O2S/c1-24-19-17(22)8-5-9-18(19)27-21(24)23-20(25)14-10-12-16(13-11-14)26-15-6-3-2-4-7-15/h2-13H,1H3/b23-21-
InChIKeyJCXVUKUZNITNAT-LNVKXUELSA-N
XLogP4.91
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 2151051
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151078
2-chloro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151031
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5224044
N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4051036
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151023
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenoxybenzamide
CID 40888522
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2151131
4-benzyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4067124
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 4533956
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 4085701

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (CID 40885648) is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.
What is the SMILES notation for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The canonical SMILES for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is Cn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cccc(F)c21.
What is the InChIKey of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The InChIKey is JCXVUKUZNITNAT-LNVKXUELSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-24-19-17(22)8-5-9-18(19)27-21(24)23-20(25)14-10-12-16(13-11-14)26-15-6-3-2-4-7-15/h2-13H,1H3/b23-21-.
What are the key properties of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide has a molecular weight of 378.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is sourced from PubChem (CID 40885648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).