N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C23H24FN3O3S2 — CID 4170013

IUPACN-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cccc(F)c21
InChIInChI=1S/C23H24FN3O3S2/c1-3-14-26-21-19(24)8-6-9-20(21)31-23(26)25-22(28)17-10-12-18(13-11-17)32(29,30)27-15-5-4-7-16(27)2/h3,6,8-13,16H,1,4-5,7,14-15H2,2H3/b25-23-
InChIKeyMDRKZSMJQRNPSK-BZZOAKBMSA-N
MW473.60 g/mol
LogP4.33
Rot. Bonds5

About N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4170013) has the molecular formula C23H24FN3O3S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4170013
Molecular FormulaC23H24FN3O3S2
Molecular Weight473.60 g/mol
Exact Mass473.12
IUPAC NameN-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cccc(F)c21
InChIInChI=1S/C23H24FN3O3S2/c1-3-14-26-21-19(24)8-6-9-20(21)31-23(26)25-22(28)17-10-12-18(13-11-17)32(29,30)27-15-5-4-7-16(27)2/h3,6,8-13,16H,1,4-5,7,14-15H2,2H3/b25-23-
InChIKeyMDRKZSMJQRNPSK-BZZOAKBMSA-N
XLogP4.33
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4614783
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013
methyl 2-[4-ethoxy-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942185
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3309128
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3290198
3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043017
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5081007
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119246
methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3450484
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4151119
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 4170013) is N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cccc(F)c21.
What is the InChIKey of N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is MDRKZSMJQRNPSK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24FN3O3S2/c1-3-14-26-21-19(24)8-6-9-20(21)31-23(26)25-22(28)17-10-12-18(13-11-17)32(29,30)27-15-5-4-7-16(27)2/h3,6,8-13,16H,1,4-5,7,14-15H2,2H3/b25-23-.
What are the key properties of N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4170013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).