2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C22H25N3O3S — CID 3140582

IUPAC2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C22H25N3O3S/c1-5-25-20(26)13-19(21(27)23-16-8-10-18(28-4)11-9-16)29-22(25)24-17-7-6-14(2)15(3)12-17/h6-12,19H,5,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyUUNZZQDVXLRECN-GYHWCHFESA-N
MW411.53 g/mol
LogP4.29
Rot. Bonds5

About 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3140582) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3140582
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C22H25N3O3S/c1-5-25-20(26)13-19(21(27)23-16-8-10-18(28-4)11-9-16)29-22(25)24-17-7-6-14(2)15(3)12-17/h6-12,19H,5,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyUUNZZQDVXLRECN-GYHWCHFESA-N
XLogP4.29
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
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 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3140582) is 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is UUNZZQDVXLRECN-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-25-20(26)13-19(21(27)23-16-8-10-18(28-4)11-9-16)29-22(25)24-17-7-6-14(2)15(3)12-17/h6-12,19H,5,13H2,1-4H3,(H,23,27)/b24-22-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3140582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).