N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

C20H18F2N2O4S2 — CID 41324221

IUPACN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESC=CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H18F2N2O4S2/c1-3-9-24-19-16(22)11-13(21)12-17(19)29-20(24)23-18(25)8-10-30(26,27)15-6-4-14(28-2)5-7-15/h3-7,11-12H,1,8-10H2,2H3/b23-20-
InChIKeyDYJPPLCEZFFAPK-ATJXCDBQSA-N
MW452.50 g/mol
LogP3.47
Rot. Bonds7

About N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41324221) has the molecular formula C20H18F2N2O4S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID41324221
Molecular FormulaC20H18F2N2O4S2
Molecular Weight452.50 g/mol
Exact Mass452.07
IUPAC NameN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESC=CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H18F2N2O4S2/c1-3-9-24-19-16(22)11-13(21)12-17(19)29-20(24)23-18(25)8-10-30(26,27)15-6-4-14(28-2)5-7-15/h3-7,11-12H,1,8-10H2,2H3/b23-20-
InChIKeyDYJPPLCEZFFAPK-ATJXCDBQSA-N
XLogP3.47
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324219
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586276
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087397
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891887
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407261
ethyl 2-[4,6-difluoro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407279
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25408115
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41324221) is N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is C=CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is DYJPPLCEZFFAPK-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18F2N2O4S2/c1-3-9-24-19-16(22)11-13(21)12-17(19)29-20(24)23-18(25)8-10-30(26,27)15-6-4-14(28-2)5-7-15/h3-7,11-12H,1,8-10H2,2H3/b23-20-.
What are the key properties of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 452.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41324221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).