N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

C19H19FN2O3S2 — CID 41087472

IUPACN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1cccc2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C19H19FN2O3S2/c1-13-5-3-6-16-18(13)22(2)19(26-16)21-17(23)7-4-12-27(24,25)15-10-8-14(20)9-11-15/h3,5-6,8-11H,4,7,12H2,1-2H3/b21-19-
InChIKeyFMSVOZCMDFUPJB-VZCXRCSSSA-N
MW406.50 g/mol
LogP3.37
Rot. Bonds5

About N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 41087472) has the molecular formula C19H19FN2O3S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID41087472
Molecular FormulaC19H19FN2O3S2
Molecular Weight406.50 g/mol
Exact Mass406.08
IUPAC NameN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCc1cccc2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C19H19FN2O3S2/c1-13-5-3-6-16-18(13)22(2)19(26-16)21-17(23)7-4-12-27(24,25)15-10-8-14(20)9-11-15/h3,5-6,8-11H,4,7,12H2,1-2H3/b21-19-
InChIKeyFMSVOZCMDFUPJB-VZCXRCSSSA-N
XLogP3.37
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
CID 25407765
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407391
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
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
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide (CID 41087472) is N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is Cc1cccc2s/c(=N\C(=O)CCCS(=O)(=O)c3ccc(F)cc3)n(C)c12.
What is the InChIKey of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is FMSVOZCMDFUPJB-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19FN2O3S2/c1-13-5-3-6-16-18(13)22(2)19(26-16)21-17(23)7-4-12-27(24,25)15-10-8-14(20)9-11-15/h3,5-6,8-11H,4,7,12H2,1-2H3/b21-19-.
What are the key properties of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 406.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 41087472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).