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

C24H29N3O3S — CID 3140603

IUPAC2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C24H29N3O3S/c1-5-13-30-20-11-9-18(10-12-20)25-23(29)21-15-22(28)27(6-2)24(31-21)26-19-8-7-16(3)17(4)14-19/h7-12,14,21H,5-6,13,15H2,1-4H3,(H,25,29)/b26-24-
InChIKeyOUUOMCCLLYKORX-LCUIJRPUSA-N
MW439.58 g/mol
LogP5.07
Rot. Bonds7

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

2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3140603) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID3140603
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C24H29N3O3S/c1-5-13-30-20-11-9-18(10-12-20)25-23(29)21-15-22(28)27(6-2)24(31-21)26-19-8-7-16(3)17(4)14-19/h7-12,14,21H,5-6,13,15H2,1-4H3,(H,25,29)/b26-24-
InChIKeyOUUOMCCLLYKORX-LCUIJRPUSA-N
XLogP5.07
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 3695704
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CID 135398989
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CID 1809763
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CID 649352
CID 649352
CID 661505
CID 661505
CID 2958466
CID 2958466
CID 3126837
CID 3126837
CID 3139951
CID 3139951
CID 3141790
CID 3141790
CID 3623574
CID 3623574
CID 16009582
CID 16009582

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 3140603) is 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(C)c(C)c3)S2)cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is OUUOMCCLLYKORX-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-5-13-30-20-11-9-18(10-12-20)25-23(29)21-15-22(28)27(6-2)24(31-21)26-19-8-7-16(3)17(4)14-19/h7-12,14,21H,5-6,13,15H2,1-4H3,(H,25,29)/b26-24-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 5.07, 7 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-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3140603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).