2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

C24H19FN4O4S2 — CID 46268714

IUPAC2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2s1)Nc1ccccc1F
InChIInChI=1S/C24H19FN4O4S2/c25-16-3-1-2-4-17(16)28-22(30)13-34-24-29-18-7-5-15(12-21(18)35-24)27-23(31)26-14-6-8-19-20(11-14)33-10-9-32-19/h1-8,11-12H,9-10,13H2,(H,28,30)(H2,26,27,31)
InChIKeyCQCGTJQMVISLOU-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.58
Rot. Bonds6

About 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 46268714) has the molecular formula C24H19FN4O4S2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID46268714
Molecular FormulaC24H19FN4O4S2
Molecular Weight510.57 g/mol
Exact Mass510.08
IUPAC Name2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2s1)Nc1ccccc1F
InChIInChI=1S/C24H19FN4O4S2/c25-16-3-1-2-4-17(16)28-22(30)13-34-24-29-18-7-5-15(12-21(18)35-24)27-23(31)26-14-6-8-19-20(11-14)33-10-9-32-19/h1-8,11-12H,9-10,13H2,(H,28,30)(H2,26,27,31)
InChIKeyCQCGTJQMVISLOU-UHFFFAOYSA-N
XLogP5.58
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268702
2-[[6-[(2,4-difluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268675
3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea
CID 46268769
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 8642901

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 46268714) is 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is O=C(CSc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2s1)Nc1ccccc1F.
What is the InChIKey of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is CQCGTJQMVISLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4S2/c25-16-3-1-2-4-17(16)28-22(30)13-34-24-29-18-7-5-15(12-21(18)35-24)27-23(31)26-14-6-8-19-20(11-14)33-10-9-32-19/h1-8,11-12H,9-10,13H2,(H,28,30)(H2,26,27,31).
What are the key properties of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 510.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 46268714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).