4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid

C25H22N2O4S2 — CID 22784623

IUPAC4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
SMILESCC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H22N2O4S2/c1-16(32-18-12-10-17(11-13-18)26-23(28)14-15-24(29)30)25(31)27-19-6-2-4-8-21(19)33-22-9-5-3-7-20(22)27/h2-13,16H,14-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyOCBLOXRTOLWFCU-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.80
Rot. Bonds7

About 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid

4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid (PubChem CID 22784623) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
PubChem CID22784623
Molecular FormulaC25H22N2O4S2
Molecular Weight478.60 g/mol
Exact Mass478.10
IUPAC Name4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
SMILESCC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H22N2O4S2/c1-16(32-18-12-10-17(11-13-18)26-23(28)14-15-24(29)30)25(31)27-19-6-2-4-8-21(19)33-22-9-5-3-7-20(22)27/h2-13,16H,14-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyOCBLOXRTOLWFCU-UHFFFAOYSA-N
XLogP5.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]pentanamide
CID 23095726
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
CID 19712284
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19712999
2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169133
4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784579
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207
1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19318288
3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169132
N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]-2-phenoxyacetamide
CID 21168004
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784127
N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784427

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid (CID 22784623) is 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid is CC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid?
The InChIKey is OCBLOXRTOLWFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c1-16(32-18-12-10-17(11-13-18)26-23(28)14-15-24(29)30)25(31)27-19-6-2-4-8-21(19)33-22-9-5-3-7-20(22)27/h2-13,16H,14-15H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid?
4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid has a molecular weight of 478.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid is sourced from PubChem (CID 22784623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).