1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone

C20H21N3O3S — CID 2450544

IUPAC1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
SMILESCCOc1ncccc1C(=O)N1CCCS/C1=N\c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-26-18-17(6-4-11-21-18)19(25)23-12-5-13-27-20(23)22-16-9-7-15(8-10-16)14(2)24/h4,6-11H,3,5,12-13H2,1-2H3/b22-20-
InChIKeyZCRITCTXNDCQFF-XDOYNYLZSA-N
MW383.47 g/mol
LogP3.95
Rot. Bonds5

About 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone

1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone (PubChem CID 2450544) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
PubChem CID2450544
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
SMILESCCOc1ncccc1C(=O)N1CCCS/C1=N\c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-26-18-17(6-4-11-21-18)19(25)23-12-5-13-27-20(23)22-16-9-7-15(8-10-16)14(2)24/h4,6-11H,3,5,12-13H2,1-2H3/b22-20-
InChIKeyZCRITCTXNDCQFF-XDOYNYLZSA-N
XLogP3.95
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.95
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-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone (CID 2450544) is 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone is CCOc1ncccc1C(=O)N1CCCS/C1=N\c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The InChIKey is ZCRITCTXNDCQFF-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-26-18-17(6-4-11-21-18)19(25)23-12-5-13-27-20(23)22-16-9-7-15(8-10-16)14(2)24/h4,6-11H,3,5,12-13H2,1-2H3/b22-20-.
What are the key properties of 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone has a molecular weight of 383.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-ethoxypyridine-3-carbonyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone is sourced from PubChem (CID 2450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).