azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid

C20H15N3O4S — CID 173012429

IUPACazane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid
SMILESN.O=C(O)c1cc(/N=c2\ccc3nc4ccccc4sc-3c2)cc(C(=O)O)c1
InChIInChI=1S/C20H12N2O4S.H3N/c23-19(24)11-7-12(20(25)26)9-14(8-11)21-13-5-6-16-18(10-13)27-17-4-2-1-3-15(17)22-16;/h1-10H,(H,23,24)(H,25,26);1H3/b21-13+;
InChIKeyOVHMNBDWISAPSD-PGCULMPHSA-N
MW393.42 g/mol
LogP4.19
Rot. Bonds3

About azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid

azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid (PubChem CID 173012429) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameazane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid
PubChem CID173012429
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Nameazane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid
SMILESN.O=C(O)c1cc(/N=c2\ccc3nc4ccccc4sc-3c2)cc(C(=O)O)c1
InChIInChI=1S/C20H12N2O4S.H3N/c23-19(24)11-7-12(20(25)26)9-14(8-11)21-13-5-6-16-18(10-13)27-17-4-2-1-3-15(17)22-16;/h1-10H,(H,23,24)(H,25,26);1H3/b21-13+;
InChIKeyOVHMNBDWISAPSD-PGCULMPHSA-N
XLogP4.19
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid (CID 173012429) is azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid is N.O=C(O)c1cc(/N=c2\ccc3nc4ccccc4sc-3c2)cc(C(=O)O)c1.
What is the InChIKey of azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid?
The InChIKey is OVHMNBDWISAPSD-PGCULMPHSA-N. The full InChI is InChI=1S/C20H12N2O4S.H3N/c23-19(24)11-7-12(20(25)26)9-14(8-11)21-13-5-6-16-18(10-13)27-17-4-2-1-3-15(17)22-16;/h1-10H,(H,23,24)(H,25,26);1H3/b21-13+;.
What are the key properties of azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid?
azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-(phenothiazin-3-ylideneamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 173012429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).