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

C23H25N3O3S — CID 3213227

IUPAC3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol
SMILESCOc1ccc(/N=C2\Sc3nc4ccc(C)cc4cc3CN2CCCO)c(OC)c1
InChIInChI=1S/C23H25N3O3S/c1-15-5-7-19-16(11-15)12-17-14-26(9-4-10-27)23(30-22(17)24-19)25-20-8-6-18(28-2)13-21(20)29-3/h5-8,11-13,27H,4,9-10,14H2,1-3H3/b25-23-
InChIKeyWRMXXYDIYZJJLB-BZZOAKBMSA-N
MW423.54 g/mol
LogP4.54
Rot. Bonds6

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

3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol (PubChem CID 3213227) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol
PubChem CID3213227
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol
SMILESCOc1ccc(/N=C2\Sc3nc4ccc(C)cc4cc3CN2CCCO)c(OC)c1
InChIInChI=1S/C23H25N3O3S/c1-15-5-7-19-16(11-15)12-17-14-26(9-4-10-27)23(30-22(17)24-19)25-20-8-6-18(28-2)13-21(20)29-3/h5-8,11-13,27H,4,9-10,14H2,1-3H3/b25-23-
InChIKeyWRMXXYDIYZJJLB-BZZOAKBMSA-N
XLogP4.54
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
The IUPAC name of 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol (CID 3213227) is 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol is COc1ccc(/N=C2\Sc3nc4ccc(C)cc4cc3CN2CCCO)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
The InChIKey is WRMXXYDIYZJJLB-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-5-7-19-16(11-15)12-17-14-26(9-4-10-27)23(30-22(17)24-19)25-20-8-6-18(28-2)13-21(20)29-3/h5-8,11-13,27H,4,9-10,14H2,1-3H3/b25-23-.
What are the key properties of 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol?
3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol has a molecular weight of 423.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyphenyl)imino-7-methyl-4H-[1,3]thiazino[6,5-b]quinolin-3-yl]propan-1-ol is sourced from PubChem (CID 3213227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).