3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol

C21H20FN3OS — CID 3213221

IUPAC3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol
SMILESCc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N/c1ccc(F)cc1)S3
InChIInChI=1S/C21H20FN3OS/c1-14-3-8-19-15(11-14)12-16-13-25(9-2-10-26)21(27-20(16)24-19)23-18-6-4-17(22)5-7-18/h3-8,11-12,26H,2,9-10,13H2,1H3/b23-21-
InChIKeyPBNXSYYFQMVWCC-LNVKXUELSA-N
MW381.48 g/mol
LogP4.66
Rot. Bonds4

About 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol

3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol (PubChem CID 3213221) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol
PubChem CID3213221
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol
SMILESCc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N/c1ccc(F)cc1)S3
InChIInChI=1S/C21H20FN3OS/c1-14-3-8-19-15(11-14)12-16-13-25(9-2-10-26)21(27-20(16)24-19)23-18-6-4-17(22)5-7-18/h3-8,11-12,26H,2,9-10,13H2,1H3/b23-21-
InChIKeyPBNXSYYFQMVWCC-LNVKXUELSA-N
XLogP4.66
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
The IUPAC name of 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol (CID 3213221) is 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol is Cc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N/c1ccc(F)cc1)S3.
What is the InChIKey of 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
The InChIKey is PBNXSYYFQMVWCC-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-14-3-8-19-15(11-14)12-16-13-25(9-2-10-26)21(27-20(16)24-19)23-18-6-4-17(22)5-7-18/h3-8,11-12,26H,2,9-10,13H2,1H3/b23-21-.
What are the key properties of 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol has a molecular weight of 381.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol is sourced from PubChem (CID 3213221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).