3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

C22H23F2N5O3S2 — CID 123892521

IUPAC3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESC=CC(F)(F)Cn1c(C)nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c21
InChIInChI=1S/C22H23F2N5O3S2/c1-5-22(23,24)11-29-13(4)26-15-7-9-18-19(20(15)29)28-21(33-18)27-16-10-14(34(25,30)31)6-8-17(16)32-12(2)3/h5-10,12H,1,11H2,2-4H3,(H,27,28)(H2,25,30,31)
InChIKeyNDJNUNCDJYKXSL-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.95
Rot. Bonds8

About 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 123892521) has the molecular formula C22H23F2N5O3S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID123892521
Molecular FormulaC22H23F2N5O3S2
Molecular Weight507.59 g/mol
Exact Mass507.12
IUPAC Name3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESC=CC(F)(F)Cn1c(C)nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c21
InChIInChI=1S/C22H23F2N5O3S2/c1-5-22(23,24)11-29-13(4)26-15-7-9-18-19(20(15)29)28-21(33-18)27-16-10-14(34(25,30)31)6-8-17(16)32-12(2)3/h5-10,12H,1,11H2,2-4H3,(H,27,28)(H2,25,30,31)
InChIKeyNDJNUNCDJYKXSL-UHFFFAOYSA-N
XLogP4.95
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5-Methanesulfonyl-1-methyl-1H-benzoimidazol-2-yl)-(6-trifluoromethoxy-benzothiazol-2-yl)-amine
CID 58397608
N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 58397616
3-[3-(1-Methyl-1H-benzoimidazol-4-yl)-thioureido]-4-trifluoromethoxy-benzenesulfonamide
CID 86665411
3-[3-(3-Ethyl-2-methyl-3H-benzoimidazol-4-yl)-thioureido]-4-trifluoromethoxy-benzenesulfonamide
CID 86665457
3-[3-(2,3-Dimethyl-3H-benzoimidazol-4-yl)-thioureido]-4-trifluoromethoxy-benzenesulfonamide
CID 86665459
3-[3-(3-Methyl-3H-benzoimidazol-4-yl)-thioureido]-4-trifluoromethoxy-benzenesulfonamide
CID 86665461
4-Isopropoxy-3-{3-[2-methyl-3-(2,2,2-trifluoro-ethyl)-3H-benzoimidazol-4-yl]-thioureido}-benzenesulfonamide
CID 86665469
1-(2-Isopropoxy-5-methanesulfonyl-phenyl)-3-[2-methyl-3-(2,2,2-trifluoro-ethyl)-3H-benzoimidazol-4-yl]-thiourea
CID 86665476
1-(2-Isopropoxy-5-methanesulfonyl-phenyl)-3-[3-(2,2,2-trifluoro-ethyl)-3H-benzoimidazol-4-yl]-thiourea
CID 86665477
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87943934
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87943935
N-(5-fluoro-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87943938

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 123892521) is 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is C=CC(F)(F)Cn1c(C)nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c21.
What is the InChIKey of 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is NDJNUNCDJYKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S2/c1-5-22(23,24)11-29-13(4)26-15-7-9-18-19(20(15)29)28-21(33-18)27-16-10-14(34(25,30)31)6-8-17(16)32-12(2)3/h5-10,12H,1,11H2,2-4H3,(H,27,28)(H2,25,30,31).
What are the key properties of 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 507.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 123892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).