5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde

C30H32FN3O7S — CID 167445380

IUPAC5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde
SMILESCNC(C)C1SCC(COC(C)=O)=C(C(=O)O)N1C=O.O=CCOc1ccc2c(c1)CCc1c-2[nH]c2ccc(F)cc12
InChIInChI=1S/C18H14FNO2.C12H18N2O5S/c19-12-2-6-17-16(10-12)15-4-1-11-9-13(22-8-7-21)3-5-14(11)18(15)20-17;1-7(13-3)11-14(6-15)10(12(17)18)9(5-20-11)4-19-8(2)16/h2-3,5-7,9-10,20H,1,4,8H2;6-7,11,13H,4-5H2,1-3H3,(H,17,18)
InChIKeyIVDONASQETZTNS-UHFFFAOYSA-N
MW597.67 g/mol
LogP3.68
Rot. Bonds9

About 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde

5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde (PubChem CID 167445380) has the molecular formula C30H32FN3O7S and a molecular weight of 597.67 g/mol. Its IUPAC name is 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde.

Molecular Properties

Compound Name5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde
PubChem CID167445380
Molecular FormulaC30H32FN3O7S
Molecular Weight597.67 g/mol
Exact Mass597.19
IUPAC Name5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde
SMILESCNC(C)C1SCC(COC(C)=O)=C(C(=O)O)N1C=O.O=CCOc1ccc2c(c1)CCc1c-2[nH]c2ccc(F)cc12
InChIInChI=1S/C18H14FNO2.C12H18N2O5S/c19-12-2-6-17-16(10-12)15-4-1-11-9-13(22-8-7-21)3-5-14(11)18(15)20-17;1-7(13-3)11-14(6-15)10(12(17)18)9(5-20-11)4-19-8(2)16/h2-3,5-7,9-10,20H,1,4,8H2;6-7,11,13H,4-5H2,1-3H3,(H,17,18)
InChIKeyIVDONASQETZTNS-UHFFFAOYSA-N
XLogP3.68
TPSA138.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde?
The IUPAC name of 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde (CID 167445380) is 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde.
What is the SMILES notation for 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde?
The canonical SMILES for 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde is CNC(C)C1SCC(COC(C)=O)=C(C(=O)O)N1C=O.O=CCOc1ccc2c(c1)CCc1c-2[nH]c2ccc(F)cc12.
What is the InChIKey of 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde?
The InChIKey is IVDONASQETZTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2.C12H18N2O5S/c19-12-2-6-17-16(10-12)15-4-1-11-9-13(22-8-7-21)3-5-14(11)18(15)20-17;1-7(13-3)11-14(6-15)10(12(17)18)9(5-20-11)4-19-8(2)16/h2-3,5-7,9-10,20H,1,4,8H2;6-7,11,13H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde?
5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde has a molecular weight of 597.67 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetyloxymethyl)-3-formyl-2-[1-(methylamino)ethyl]-2,6-dihydro-1,3-thiazine-4-carboxylic acid;2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetaldehyde is sourced from PubChem (CID 167445380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).