N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide

C22H14FN3O3S2 — CID 135799721

IUPACN-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H14FN3O3S2/c23-13-7-5-12(6-8-13)19(28)26-21(30)20(29)24-14-9-10-17(27)15(11-14)22-25-16-3-1-2-4-18(16)31-22/h1-11,27H,(H,24,29)(H,26,28,30)
InChIKeyBQWAHBDHZUBUOU-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.50
Rot. Bonds3

About N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide

N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide (PubChem CID 135799721) has the molecular formula C22H14FN3O3S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
PubChem CID135799721
Molecular FormulaC22H14FN3O3S2
Molecular Weight451.50 g/mol
Exact Mass451.05
IUPAC NameN-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H14FN3O3S2/c23-13-7-5-12(6-8-13)19(28)26-21(30)20(29)24-14-9-10-17(27)15(11-14)22-25-16-3-1-2-4-18(16)31-22/h1-11,27H,(H,24,29)(H,26,28,30)
InChIKeyBQWAHBDHZUBUOU-UHFFFAOYSA-N
XLogP4.50
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide (CID 135799721) is N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide?
The InChIKey is BQWAHBDHZUBUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O3S2/c23-13-7-5-12(6-8-13)19(28)26-21(30)20(29)24-14-9-10-17(27)15(11-14)22-25-16-3-1-2-4-18(16)31-22/h1-11,27H,(H,24,29)(H,26,28,30).
What are the key properties of N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide?
N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide has a molecular weight of 451.50 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide is sourced from PubChem (CID 135799721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).