2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide

C22H15FN2O2S2 — CID 1018306

IUPAC2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)c1ccccc1
InChIInChI=1S/C22H15FN2O2S2/c23-17-9-5-4-8-16(17)21(27)24-15-10-11-18-20(12-15)29-22(25-18)28-13-19(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,27)
InChIKeyRTEIMFXDIXZQPL-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.66
Rot. Bonds6

About 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide

2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 1018306) has the molecular formula C22H15FN2O2S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
PubChem CID1018306
Molecular FormulaC22H15FN2O2S2
Molecular Weight422.51 g/mol
Exact Mass422.06
IUPAC Name2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)c1ccccc1
InChIInChI=1S/C22H15FN2O2S2/c23-17-9-5-4-8-16(17)21(27)24-15-10-11-18-20(12-15)29-22(25-18)28-13-19(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,27)
InChIKeyRTEIMFXDIXZQPL-UHFFFAOYSA-N
XLogP5.66
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide
CID 23904279
(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
CID 94849717
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264095
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 25406755
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide (CID 1018306) is 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide is O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)c1ccccc1.
What is the InChIKey of 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is RTEIMFXDIXZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O2S2/c23-17-9-5-4-8-16(17)21(27)24-15-10-11-18-20(12-15)29-22(25-18)28-13-19(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,27).
What are the key properties of 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide?
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 422.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 1018306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).