2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C22H16ClFN4O2S2 — CID 46268724

IUPAC2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C22H16ClFN4O2S2/c23-16-3-1-2-4-17(16)27-21(30)26-15-9-10-18-19(11-15)32-22(28-18)31-12-20(29)25-14-7-5-13(24)6-8-14/h1-11H,12H2,(H,25,29)(H2,26,27,30)
InChIKeyJJJIKYSFAFHHII-UHFFFAOYSA-N
MW486.98 g/mol
LogP6.46
Rot. Bonds6

About 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 46268724) has the molecular formula C22H16ClFN4O2S2 and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID46268724
Molecular FormulaC22H16ClFN4O2S2
Molecular Weight486.98 g/mol
Exact Mass486.04
IUPAC Name2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C22H16ClFN4O2S2/c23-16-3-1-2-4-17(16)27-21(30)26-15-9-10-18-19(11-15)32-22(28-18)31-12-20(29)25-14-7-5-13(24)6-8-14/h1-11H,12H2,(H,25,29)(H2,26,27,30)
InChIKeyJJJIKYSFAFHHII-UHFFFAOYSA-N
XLogP6.46
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264118
2-[[6-[(2,4-difluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268675
N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269551
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
N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268717
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 46268724) is 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is JJJIKYSFAFHHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2S2/c23-16-3-1-2-4-17(16)27-21(30)26-15-9-10-18-19(11-15)32-22(28-18)31-12-20(29)25-14-7-5-13(24)6-8-14/h1-11H,12H2,(H,25,29)(H2,26,27,30).
What are the key properties of 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 486.98 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46268724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).