N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide

C23H18FN3O3S2 — CID 46264094

IUPACN-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1
InChIInChI=1S/C23H18FN3O3S2/c1-30-16-9-6-14(7-10-16)22(29)25-15-8-11-19-20(12-15)32-23(27-19)31-13-21(28)26-18-5-3-2-4-17(18)24/h2-12H,13H2,1H3,(H,25,29)(H,26,28)
InChIKeyDDZXFICFNCJMPQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.43
Rot. Bonds7

About N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide

N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide (PubChem CID 46264094) has the molecular formula C23H18FN3O3S2 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
PubChem CID46264094
Molecular FormulaC23H18FN3O3S2
Molecular Weight467.55 g/mol
Exact Mass467.08
IUPAC NameN-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1
InChIInChI=1S/C23H18FN3O3S2/c1-30-16-9-6-14(7-10-16)22(29)25-15-8-11-19-20(12-15)32-23(27-19)31-13-21(28)26-18-5-3-2-4-17(18)24/h2-12H,13H2,1H3,(H,25,29)(H,26,28)
InChIKeyDDZXFICFNCJMPQ-UHFFFAOYSA-N
XLogP5.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264095
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide
CID 23904279
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
2-[[6-[(2-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268678
N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268717
4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23966578
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268702
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide (CID 46264094) is N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1.
What is the InChIKey of N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
The InChIKey is DDZXFICFNCJMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S2/c1-30-16-9-6-14(7-10-16)22(29)25-15-8-11-19-20(12-15)32-23(27-19)31-13-21(28)26-18-5-3-2-4-17(18)24/h2-12H,13H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide has a molecular weight of 467.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide is sourced from PubChem (CID 46264094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).