4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide

C20H21FN2O4S2 — CID 25407415

IUPAC4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2ccccc21
InChIInChI=1S/C20H21FN2O4S2/c1-27-13-12-23-17-5-2-3-6-18(17)28-20(23)22-19(24)7-4-14-29(25,26)16-10-8-15(21)9-11-16/h2-3,5-6,8-11H,4,7,12-14H2,1H3/b22-20-
InChIKeyYBMYSVQJXISDBX-XDOYNYLZSA-N
MW436.53 g/mol
LogP3.17
Rot. Bonds8

About 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide

4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 25407415) has the molecular formula C20H21FN2O4S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID25407415
Molecular FormulaC20H21FN2O4S2
Molecular Weight436.53 g/mol
Exact Mass436.09
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2ccccc21
InChIInChI=1S/C20H21FN2O4S2/c1-27-13-12-23-17-5-2-3-6-18(17)28-20(23)22-19(24)7-4-14-29(25,26)16-10-8-15(21)9-11-16/h2-3,5-6,8-11H,4,7,12-14H2,1H3/b22-20-
InChIKeyYBMYSVQJXISDBX-XDOYNYLZSA-N
XLogP3.17
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407221
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
4-fluoro-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892178
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407598
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407261
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 16851140
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704
4-(benzenesulfonyl)-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25406860

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide (CID 25407415) is 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide is COCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2ccccc21.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is YBMYSVQJXISDBX-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN2O4S2/c1-27-13-12-23-17-5-2-3-6-18(17)28-20(23)22-19(24)7-4-14-29(25,26)16-10-8-15(21)9-11-16/h2-3,5-6,8-11H,4,7,12-14H2,1H3/b22-20-.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 436.53 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 25407415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).