3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide

C20H21FN2O4S2 — CID 42523871

IUPAC3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C20H21FN2O4S2/c1-27-12-11-23-19-16(21)8-5-9-17(19)28-20(23)22-18(24)10-13-29(25,26)14-15-6-3-2-4-7-15/h2-9H,10-14H2,1H3/b22-20-
InChIKeyQIKJCSGAZUBDQE-XDOYNYLZSA-N
MW436.53 g/mol
LogP2.92
Rot. Bonds8

About 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide

3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 42523871) has the molecular formula C20H21FN2O4S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
PubChem CID42523871
Molecular FormulaC20H21FN2O4S2
Molecular Weight436.53 g/mol
Exact Mass436.09
IUPAC Name3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C20H21FN2O4S2/c1-27-12-11-23-19-16(21)8-5-9-17(19)28-20(23)22-18(24)10-13-29(25,26)14-15-6-3-2-4-7-15/h2-9H,10-14H2,1H3/b22-20-
InChIKeyQIKJCSGAZUBDQE-XDOYNYLZSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42523855
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937621
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 4085704
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40849360
4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558304
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4062411
2-(3,4-dimethoxyphenyl)-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 16912828
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4085699
methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3466649
2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4525701
methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 25406937

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
The IUPAC name of 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide (CID 42523871) is 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide is COCCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cccc(F)c21.
What is the InChIKey of 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
The InChIKey is QIKJCSGAZUBDQE-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN2O4S2/c1-27-12-11-23-19-16(21)8-5-9-17(19)28-20(23)22-18(24)10-13-29(25,26)14-15-6-3-2-4-7-15/h2-9H,10-14H2,1H3/b22-20-.
What are the key properties of 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide has a molecular weight of 436.53 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 42523871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).