3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine

C22H23N3O2S — CID 653192

IUPAC3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
SMILESCc1cccc2cc3c(nc12)S/C(=N\CC1CCCO1)N(Cc1ccco1)C3
InChIInChI=1S/C22H23N3O2S/c1-15-5-2-6-16-11-17-13-25(14-19-8-4-10-27-19)22(28-21(17)24-20(15)16)23-12-18-7-3-9-26-18/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3/b23-22-
InChIKeyNWBNUVKWUXHDII-FCQUAONHSA-N
MW393.51 g/mol
LogP4.78
Rot. Bonds4

About 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine

3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine (PubChem CID 653192) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
PubChem CID653192
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
SMILESCc1cccc2cc3c(nc12)S/C(=N\CC1CCCO1)N(Cc1ccco1)C3
InChIInChI=1S/C22H23N3O2S/c1-15-5-2-6-16-11-17-13-25(14-19-8-4-10-27-19)22(28-21(17)24-20(15)16)23-12-18-7-3-9-26-18/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3/b23-22-
InChIKeyNWBNUVKWUXHDII-FCQUAONHSA-N
XLogP4.78
TPSA50.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
The IUPAC name of 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine (CID 653192) is 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine.
What is the SMILES notation for 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
The canonical SMILES for 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine is Cc1cccc2cc3c(nc12)S/C(=N\CC1CCCO1)N(Cc1ccco1)C3.
What is the InChIKey of 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
The InChIKey is NWBNUVKWUXHDII-FCQUAONHSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-5-2-6-16-11-17-13-25(14-19-8-4-10-27-19)22(28-21(17)24-20(15)16)23-12-18-7-3-9-26-18/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3/b23-22-.
What are the key properties of 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine has a molecular weight of 393.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-9-methyl-N-(oxolan-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine is sourced from PubChem (CID 653192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).