N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide

C23H18FN3O2S2 — CID 22782706

IUPACN-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18FN3O2S2/c1-14(21(28)27-23-26-19-4-2-3-5-20(19)31-23)30-18-12-10-17(11-13-18)25-22(29)15-6-8-16(24)9-7-15/h2-14H,1H3,(H,25,29)(H,26,27,28)
InChIKeySYBWDLRDEURZGQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.81
Rot. Bonds6

About N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide

N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 22782706) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID22782706
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC NameN-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18FN3O2S2/c1-14(21(28)27-23-26-19-4-2-3-5-20(19)31-23)30-18-12-10-17(11-13-18)25-22(29)15-6-8-16(24)9-7-15/h2-14H,1H3,(H,25,29)(H,26,27,28)
InChIKeySYBWDLRDEURZGQ-UHFFFAOYSA-N
XLogP5.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098297
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
N-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22780471
N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22778942
2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23095609
N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713686
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714769
N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099602

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide (CID 22782706) is N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide is CC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is SYBWDLRDEURZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c1-14(21(28)27-23-26-19-4-2-3-5-20(19)31-23)30-18-12-10-17(11-13-18)25-22(29)15-6-8-16(24)9-7-15/h2-14H,1H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 451.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 22782706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).