N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide

C17H14F2N2O3S2 — CID 18573210

IUPACN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2cc(F)ccc21
InChIInChI=1S/C17H14F2N2O3S2/c1-21-14-7-4-12(19)10-15(14)25-17(21)20-16(22)8-9-26(23,24)13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3/b20-17-
InChIKeyZAXDCHRVZZACBH-JZJYNLBNSA-N
MW396.44 g/mol
LogP2.81
Rot. Bonds4

About N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 18573210) has the molecular formula C17H14F2N2O3S2 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID18573210
Molecular FormulaC17H14F2N2O3S2
Molecular Weight396.44 g/mol
Exact Mass396.04
IUPAC NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2cc(F)ccc21
InChIInChI=1S/C17H14F2N2O3S2/c1-21-14-7-4-12(19)10-15(14)25-17(21)20-16(22)8-9-26(23,24)13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3/b20-17-
InChIKeyZAXDCHRVZZACBH-JZJYNLBNSA-N
XLogP2.81
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide (CID 18573210) is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide is Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is ZAXDCHRVZZACBH-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H14F2N2O3S2/c1-21-14-7-4-12(19)10-15(14)25-17(21)20-16(22)8-9-26(23,24)13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3/b20-17-.
What are the key properties of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide?
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 396.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 18573210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).