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

C24H21FN4O2S2 — CID 46268702

IUPAC2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1C
InChIInChI=1S/C24H21FN4O2S2/c1-14-6-5-9-18(15(14)2)28-23(31)26-16-10-11-20-21(12-16)33-24(29-20)32-13-22(30)27-19-8-4-3-7-17(19)25/h3-12H,13H2,1-2H3,(H,27,30)(H2,26,28,31)
InChIKeyRIOLIKWRGQDDCP-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.43
Rot. Bonds6

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

2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 46268702) has the molecular formula C24H21FN4O2S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID46268702
Molecular FormulaC24H21FN4O2S2
Molecular Weight480.59 g/mol
Exact Mass480.11
IUPAC Name2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1C
InChIInChI=1S/C24H21FN4O2S2/c1-14-6-5-9-18(15(14)2)28-23(31)26-16-10-11-20-21(12-16)33-24(29-20)32-13-22(30)27-19-8-4-3-7-17(19)25/h3-12H,13H2,1-2H3,(H,27,30)(H2,26,28,31)
InChIKeyRIOLIKWRGQDDCP-UHFFFAOYSA-N
XLogP6.43
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)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-[(2,4-difluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268675
N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268717
N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269551
2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268714
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-[[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
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124530465

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 46268702) is 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is Cc1cccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)c1C.
What is the InChIKey of 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is RIOLIKWRGQDDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S2/c1-14-6-5-9-18(15(14)2)28-23(31)26-16-10-11-20-21(12-16)33-24(29-20)32-13-22(30)27-19-8-4-3-7-17(19)25/h3-12H,13H2,1-2H3,(H,27,30)(H2,26,28,31).
What are the key properties of 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 480.59 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 46268702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).