3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid

C24H23N3O3S — CID 44522048

IUPAC3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H23N3O3S/c1-25(2)17-8-10-19-21(13-17)31-22-14-18(26(3)4)9-11-20(22)27(19)23(28)15-6-5-7-16(12-15)24(29)30/h5-14H,1-4H3,(H,29,30)
InChIKeyOFCNASJVQXNOKP-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.96
Rot. Bonds4

About 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid

3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid (PubChem CID 44522048) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid
PubChem CID44522048
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H23N3O3S/c1-25(2)17-8-10-19-21(13-17)31-22-14-18(26(3)4)9-11-20(22)27(19)23(28)15-6-5-7-16(12-15)24(29)30/h5-14H,1-4H3,(H,29,30)
InChIKeyOFCNASJVQXNOKP-UHFFFAOYSA-N
XLogP4.96
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid?
The IUPAC name of 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid (CID 44522048) is 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid.
What is the SMILES notation for 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid?
The canonical SMILES for 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid is CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid?
The InChIKey is OFCNASJVQXNOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-25(2)17-8-10-19-21(13-17)31-22-14-18(26(3)4)9-11-20(22)27(19)23(28)15-6-5-7-16(12-15)24(29)30/h5-14H,1-4H3,(H,29,30).
What are the key properties of 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid?
3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid has a molecular weight of 433.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid is sourced from PubChem (CID 44522048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).