N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide

C20H20F2N2O5S2 — CID 18586276

IUPACN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H20F2N2O5S2/c1-28-9-8-24-19-16(22)11-13(21)12-17(19)30-20(24)23-18(25)7-10-31(26,27)15-5-3-14(29-2)4-6-15/h3-6,11-12H,7-10H2,1-2H3/b23-20-
InChIKeyBFUWMWYTLNHHMZ-ATJXCDBQSA-N
MW470.52 g/mol
LogP2.93
Rot. Bonds8

About N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 18586276) has the molecular formula C20H20F2N2O5S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID18586276
Molecular FormulaC20H20F2N2O5S2
Molecular Weight470.52 g/mol
Exact Mass470.08
IUPAC NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H20F2N2O5S2/c1-28-9-8-24-19-16(22)11-13(21)12-17(19)30-20(24)23-18(25)7-10-31(26,27)15-5-3-14(29-2)4-6-15/h3-6,11-12H,7-10H2,1-2H3/b23-20-
InChIKeyBFUWMWYTLNHHMZ-ATJXCDBQSA-N
XLogP2.93
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407261
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324221
ethyl 2-[4,6-difluoro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407279
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 44960896
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(3-methoxyphenyl)acetamide
CID 16912465
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324219
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407221
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406071

Frequently Asked Questions

What is the IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide (CID 18586276) is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide is COCCn1/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-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is BFUWMWYTLNHHMZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20F2N2O5S2/c1-28-9-8-24-19-16(22)11-13(21)12-17(19)30-20(24)23-18(25)7-10-31(26,27)15-5-3-14(29-2)4-6-15/h3-6,11-12H,7-10H2,1-2H3/b23-20-.
What are the key properties of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 470.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 18586276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).