1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one

C22H26N2O4S — CID 7916172

IUPAC1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H26N2O4S/c1-26-18-9-5-16(6-10-18)7-12-21(25)24-13-4-14-29-22(24)23-17-8-11-19(27-2)20(15-17)28-3/h5-6,8-11,15H,4,7,12-14H2,1-3H3/b23-22-
InChIKeyUQZGHFXZIQVUDP-FCQUAONHSA-N
MW414.53 g/mol
LogP4.30
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one

1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 7916172) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID7916172
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H26N2O4S/c1-26-18-9-5-16(6-10-18)7-12-21(25)24-13-4-14-29-22(24)23-17-8-11-19(27-2)20(15-17)28-3/h5-6,8-11,15H,4,7,12-14H2,1-3H3/b23-22-
InChIKeyUQZGHFXZIQVUDP-FCQUAONHSA-N
XLogP4.30
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
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 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one (CID 7916172) is 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is UQZGHFXZIQVUDP-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-26-18-9-5-16(6-10-18)7-12-21(25)24-13-4-14-29-22(24)23-17-8-11-19(27-2)20(15-17)28-3/h5-6,8-11,15H,4,7,12-14H2,1-3H3/b23-22-.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 7916172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).