N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide

C21H23FN2O3S2 — CID 43984184

IUPACN-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H23FN2O3S2/c1-3-12-24-18-10-5-15(4-2)14-19(18)28-21(24)23-20(25)11-13-29(26,27)17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyOTUAHXZWBJYNBD-LNVKXUELSA-N
MW434.56 g/mol
LogP4.11
Rot. Bonds7

About N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide

N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 43984184) has the molecular formula C21H23FN2O3S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID43984184
Molecular FormulaC21H23FN2O3S2
Molecular Weight434.56 g/mol
Exact Mass434.11
IUPAC NameN-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H23FN2O3S2/c1-3-12-24-18-10-5-15(4-2)14-19(18)28-21(24)23-20(25)11-13-29(26,27)17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyOTUAHXZWBJYNBD-LNVKXUELSA-N
XLogP4.11
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 40699846
3-(benzenesulfonyl)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519470
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfonylacetamide
CID 43984697
3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984334
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524950
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984928
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407598
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide (CID 43984184) is N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide is CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2cc(CC)ccc21.
What is the InChIKey of N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is OTUAHXZWBJYNBD-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23FN2O3S2/c1-3-12-24-18-10-5-15(4-2)14-19(18)28-21(24)23-20(25)11-13-29(26,27)17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-.
What are the key properties of N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 434.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 43984184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).