3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde

C29H23NO6S2 — CID 89273201

IUPAC3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde
SMILESCC(=O)N1C(C=O)=C(CSc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C=O)c2)CSC1C
InChIInChI=1S/C29H23NO6S2/c1-16(33)30-17(2)37-14-19(26(30)13-32)15-38-22-5-8-23(18(9-22)12-31)29-24-6-3-20(34)10-27(24)36-28-11-21(35)4-7-25(28)29/h3-13,17,34H,14-15H2,1-2H3
InChIKeyZGDNUMSPYJXKSF-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.57
Rot. Bonds6

About 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde

3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde (PubChem CID 89273201) has the molecular formula C29H23NO6S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde.

Molecular Properties

Compound Name3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde
PubChem CID89273201
Molecular FormulaC29H23NO6S2
Molecular Weight545.64 g/mol
Exact Mass545.10
IUPAC Name3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde
SMILESCC(=O)N1C(C=O)=C(CSc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C=O)c2)CSC1C
InChIInChI=1S/C29H23NO6S2/c1-16(33)30-17(2)37-14-19(26(30)13-32)15-38-22-5-8-23(18(9-22)12-31)29-24-6-3-20(34)10-27(24)36-28-11-21(35)4-7-25(28)29/h3-13,17,34H,14-15H2,1-2H3
InChIKeyZGDNUMSPYJXKSF-UHFFFAOYSA-N
XLogP5.57
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde with MolForge

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Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde
CID 177034301
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
1-[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-octylthiourea
CID 145371974
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
(6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 102513119
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
CID 177485324
CID 177485324
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde?
The IUPAC name of 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde (CID 89273201) is 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde.
What is the SMILES notation for 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde?
The canonical SMILES for 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde is CC(=O)N1C(C=O)=C(CSc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C=O)c2)CSC1C.
What is the InChIKey of 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde?
The InChIKey is ZGDNUMSPYJXKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO6S2/c1-16(33)30-17(2)37-14-19(26(30)13-32)15-38-22-5-8-23(18(9-22)12-31)29-24-6-3-20(34)10-27(24)36-28-11-21(35)4-7-25(28)29/h3-13,17,34H,14-15H2,1-2H3.
What are the key properties of 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde?
3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde has a molecular weight of 545.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-2-methyl-2,6-dihydro-1,3-thiazine-4-carbaldehyde is sourced from PubChem (CID 89273201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).