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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Related Compounds

2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid
CID 2385059
3-[(4-Oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid
CID 71578312
10-Methyl-10H-phenothiazine-3-carboxylic acid
CID 620873
3-[(Phenothiazin-10-yl)methyl]benzoic acid
CID 19024857
4-[[4-[(2-Fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid
CID 3647484
4-((Z)-(4-(2-fluorobenzyl)-3,4-dihydro-3-oxobenzo[b][1,4]thiazin-2-ylidene)methyl)benzoic acid
CID 58538861
4-[[4-[(2,4-Dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 70843853
US12577217, Example 2-15
CID 154994528
4-[[4-[(4-Fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid
CID 3621379
4-{[(2E)-4-[(4-Fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoic acid
CID 5877578
4-{[(2E)-4-[(2-Fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoic acid
CID 5884925
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 46371421

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).