3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid

C24H24ClFN2O5S — CID 142088442

IUPAC3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCC/C=C(\COC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H24ClFN2O5S/c1-2-3-6-16(27-17(12-23(30)31)20(29)13-26)14-33-24(32)28-18-7-4-5-8-21(18)34-22-10-9-15(25)11-19(22)28/h4-11,17,27H,2-3,12-14H2,1H3,(H,30,31)/b16-6+
InChIKeyBLBVCDPDSXGYLN-OMCISZLKSA-N
MW506.98 g/mol
LogP5.73
Rot. Bonds10

About 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 142088442) has the molecular formula C24H24ClFN2O5S and a molecular weight of 506.98 g/mol. Its IUPAC name is 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID142088442
Molecular FormulaC24H24ClFN2O5S
Molecular Weight506.98 g/mol
Exact Mass506.11
IUPAC Name3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCC/C=C(\COC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H24ClFN2O5S/c1-2-3-6-16(27-17(12-23(30)31)20(29)13-26)14-33-24(32)28-18-7-4-5-8-21(18)34-22-10-9-15(25)11-19(22)28/h4-11,17,27H,2-3,12-14H2,1H3,(H,30,31)/b16-6+
InChIKeyBLBVCDPDSXGYLN-OMCISZLKSA-N
XLogP5.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid (CID 142088442) is 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid is CCC/C=C(\COC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is BLBVCDPDSXGYLN-OMCISZLKSA-N. The full InChI is InChI=1S/C24H24ClFN2O5S/c1-2-3-6-16(27-17(12-23(30)31)20(29)13-26)14-33-24(32)28-18-7-4-5-8-21(18)34-22-10-9-15(25)11-19(22)28/h4-11,17,27H,2-3,12-14H2,1H3,(H,30,31)/b16-6+.
What are the key properties of 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 506.98 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 142088442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).