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

C22H15ClF2N4O2S2 — CID 46268732

IUPAC2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C22H15ClF2N4O2S2/c23-16-9-14(5-7-17(16)25)27-21(31)28-15-6-8-18-19(10-15)33-22(29-18)32-11-20(30)26-13-3-1-12(24)2-4-13/h1-10H,11H2,(H,26,30)(H2,27,28,31)
InChIKeyUDHAUYBLDVJCPT-UHFFFAOYSA-N
MW504.97 g/mol
LogP6.60
Rot. Bonds6

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

2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 46268732) has the molecular formula C22H15ClF2N4O2S2 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID46268732
Molecular FormulaC22H15ClF2N4O2S2
Molecular Weight504.97 g/mol
Exact Mass504.03
IUPAC Name2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C22H15ClF2N4O2S2/c23-16-9-14(5-7-17(16)25)27-21(31)28-15-6-8-18-19(10-15)33-22(29-18)32-11-20(30)26-13-3-1-12(24)2-4-13/h1-10H,11H2,(H,26,30)(H2,27,28,31)
InChIKeyUDHAUYBLDVJCPT-UHFFFAOYSA-N
XLogP6.60
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[[6-[(2,4-difluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268675
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
CID 46264031
2-[[6-[(2-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268678
N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819752

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 46268732) is 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2s1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is UDHAUYBLDVJCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N4O2S2/c23-16-9-14(5-7-17(16)25)27-21(31)28-15-6-8-18-19(10-15)33-22(29-18)32-11-20(30)26-13-3-1-12(24)2-4-13/h1-10H,11H2,(H,26,30)(H2,27,28,31).
What are the key properties of 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 504.97 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46268732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).