2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde

C18H16N2O2S2 — CID 90655206

IUPAC2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde
SMILESCC1=CSC(O)(c2ccc3c(c2)Nc2ccccc2S3)CN1C=O
InChIInChI=1S/C18H16N2O2S2/c1-12-9-23-18(22,10-20(12)11-21)13-6-7-17-15(8-13)19-14-4-2-3-5-16(14)24-17/h2-9,11,19,22H,10H2,1H3
InChIKeyWOFQMTUYDHXBLJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.11
Rot. Bonds2

About 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde

2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde (PubChem CID 90655206) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde
PubChem CID90655206
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde
SMILESCC1=CSC(O)(c2ccc3c(c2)Nc2ccccc2S3)CN1C=O
InChIInChI=1S/C18H16N2O2S2/c1-12-9-23-18(22,10-20(12)11-21)13-6-7-17-15(8-13)19-14-4-2-3-5-16(14)24-17/h2-9,11,19,22H,10H2,1H3
InChIKeyWOFQMTUYDHXBLJ-UHFFFAOYSA-N
XLogP4.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(10H-phenothiazin-2-yl)ethanol
CID 350926
4-methyl-2-(10H-phenothiazin-2-yl)morpholin-2-ol
CID 85469583
3-(10H-phenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
CID 86276217
4-methyl-2-(10H-phenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
CID 86276221
4-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-benzothiazin-2-ol
CID 86276223
4-Methyl-2-(10-methylphenothiazin-2-yl)morpholin-2-ol
CID 90655200
Phenothiazine-2-methanol, 10-(3-(dimethylamino)propyl)-alpha-(morpholinomethyl)-
CID 202605
[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]methanol
CID 44286084
1-[2-(2-Hydroxy-4-methylmorpholin-2-yl)phenothiazin-10-yl]ethanone
CID 90655202
1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol
CID 525233
N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
CID 121414970
3-[2-[(1S)-1-hydroxyethyl]phenothiazin-10-yl]propyl-dimethylazanium
CID 172052328

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde?
The IUPAC name of 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde (CID 90655206) is 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde.
What is the SMILES notation for 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde?
The canonical SMILES for 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde is CC1=CSC(O)(c2ccc3c(c2)Nc2ccccc2S3)CN1C=O.
What is the InChIKey of 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde?
The InChIKey is WOFQMTUYDHXBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-12-9-23-18(22,10-20(12)11-21)13-6-7-17-15(8-13)19-14-4-2-3-5-16(14)24-17/h2-9,11,19,22H,10H2,1H3.
What are the key properties of 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde?
2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde has a molecular weight of 356.47 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-2-(10H-phenothiazin-2-yl)-3H-1,4-thiazine-4-carbaldehyde is sourced from PubChem (CID 90655206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).