N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

C20H21FN2O5S2 — CID 25407391

IUPACN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(F)cc1)n2C
InChIInChI=1S/C20H21FN2O5S2/c1-23-18-15(27-2)10-11-16(28-3)19(18)29-20(23)22-17(24)5-4-12-30(25,26)14-8-6-13(21)7-9-14/h6-11H,4-5,12H2,1-3H3/b22-20-
InChIKeyIZILUWUNUCYJEN-XDOYNYLZSA-N
MW452.53 g/mol
LogP3.08
Rot. Bonds7

About N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 25407391) has the molecular formula C20H21FN2O5S2 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID25407391
Molecular FormulaC20H21FN2O5S2
Molecular Weight452.53 g/mol
Exact Mass452.09
IUPAC NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(F)cc1)n2C
InChIInChI=1S/C20H21FN2O5S2/c1-23-18-15(27-2)10-11-16(28-3)19(18)29-20(23)22-17(24)5-4-12-30(25,26)14-8-6-13(21)7-9-14/h6-11H,4-5,12H2,1-3H3/b22-20-
InChIKeyIZILUWUNUCYJEN-XDOYNYLZSA-N
XLogP3.08
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide 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

3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
4-(benzenesulfonyl)-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25406860
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 40699846
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407261
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
4-(benzenesulfonyl)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)butanamide
CID 25406798

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (CID 25407391) is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is COc1ccc(OC)c2c1s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(F)cc1)n2C.
What is the InChIKey of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is IZILUWUNUCYJEN-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN2O5S2/c1-23-18-15(27-2)10-11-16(28-3)19(18)29-20(23)22-17(24)5-4-12-30(25,26)14-8-6-13(21)7-9-14/h6-11H,4-5,12H2,1-3H3/b22-20-.
What are the key properties of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 452.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 25407391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).