2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid

C30H24N2O2S2 — CID 174190428

IUPAC2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid
SMILESC=C(C(=O)O)C(CN1c2ccccc2Sc2ccccc21)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H24N2O2S2/c1-20(30(33)34)21(18-31-22-10-2-6-14-26(22)35-27-15-7-3-11-23(27)31)19-32-24-12-4-8-16-28(24)36-29-17-9-5-13-25(29)32/h2-17,21H,1,18-19H2,(H,33,34)
InChIKeyGVARXHAMTKEZCW-UHFFFAOYSA-N
MW508.67 g/mol
LogP7.85
Rot. Bonds6

About 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid

2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid (PubChem CID 174190428) has the molecular formula C30H24N2O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid
PubChem CID174190428
Molecular FormulaC30H24N2O2S2
Molecular Weight508.67 g/mol
Exact Mass508.13
IUPAC Name2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid
SMILESC=C(C(=O)O)C(CN1c2ccccc2Sc2ccccc21)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H24N2O2S2/c1-20(30(33)34)21(18-31-22-10-2-6-14-26(22)35-27-15-7-3-11-23(27)31)19-32-24-12-4-8-16-28(24)36-29-17-9-5-13-25(29)32/h2-17,21H,1,18-19H2,(H,33,34)
InChIKeyGVARXHAMTKEZCW-UHFFFAOYSA-N
XLogP7.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride
CID 139062866
2-phenothiazin-10-ylacetate
CID 6988018
3-methyl-1-phenothiazin-10-ylbutan-2-one
CID 79395572
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206
azane;10-(2-chloropropyl)phenothiazine
CID 70621156
1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide
CID 12715275
10-(2,3,3-trimethylbutyl)phenothiazine
CID 134538471
diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
CID 40508051
(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 162642813
10-(4-bromobutyl)phenothiazine
CID 14549797
2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid?
The IUPAC name of 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid (CID 174190428) is 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid.
What is the SMILES notation for 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid?
The canonical SMILES for 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid is C=C(C(=O)O)C(CN1c2ccccc2Sc2ccccc21)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid?
The InChIKey is GVARXHAMTKEZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2S2/c1-20(30(33)34)21(18-31-22-10-2-6-14-26(22)35-27-15-7-3-11-23(27)31)19-32-24-12-4-8-16-28(24)36-29-17-9-5-13-25(29)32/h2-17,21H,1,18-19H2,(H,33,34).
What are the key properties of 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid?
2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid has a molecular weight of 508.67 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid is sourced from PubChem (CID 174190428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).