N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C23H19FN4O2S3 — CID 46268717

IUPACN-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1
InChIInChI=1S/C23H19FN4O2S3/c1-31-16-6-4-5-14(11-16)25-22(30)26-15-9-10-19-20(12-15)33-23(28-19)32-13-21(29)27-18-8-3-2-7-17(18)24/h2-12H,13H2,1H3,(H,27,29)(H2,25,26,30)
InChIKeyAWDQPWFCEBQBBX-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.53
Rot. Bonds7

About N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 46268717) has the molecular formula C23H19FN4O2S3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID46268717
Molecular FormulaC23H19FN4O2S3
Molecular Weight498.63 g/mol
Exact Mass498.07
IUPAC NameN-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1
InChIInChI=1S/C23H19FN4O2S3/c1-31-16-6-4-5-14(11-16)25-22(30)26-15-9-10-19-20(12-15)33-23(28-19)32-13-21(29)27-18-8-3-2-7-17(18)24/h2-12H,13H2,1H3,(H,27,29)(H2,25,26,30)
InChIKeyAWDQPWFCEBQBBX-UHFFFAOYSA-N
XLogP6.53
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[6-[(2-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268678
2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268702
2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268714
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
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 7795978
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
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-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269551
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 46268717) is N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is CSc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is AWDQPWFCEBQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S3/c1-31-16-6-4-5-14(11-16)25-22(30)26-15-9-10-19-20(12-15)33-23(28-19)32-13-21(29)27-18-8-3-2-7-17(18)24/h2-12H,13H2,1H3,(H,27,29)(H2,25,26,30).
What are the key properties of N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 498.63 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 46268717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).