2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

C19H27N3O5S — CID 166980168

IUPAC2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOC1=CC(O)OC([C@@H](CCC)NC(=O)C2(C)CSC(/C(C)=N/O)=N2)=C1
InChIInChI=1S/C19H27N3O5S/c1-5-7-14(15-9-13(26-8-6-2)10-16(23)27-15)20-18(24)19(4)11-28-17(21-19)12(3)22-25/h6,9-10,14,16,23,25H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/b22-12+/t14-,16?,19?/m1/s1
InChIKeyITRBIYFILVWWQA-HKFWFNSASA-N
MW409.51 g/mol
LogP2.34
Rot. Bonds9

About 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 166980168) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID166980168
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOC1=CC(O)OC([C@@H](CCC)NC(=O)C2(C)CSC(/C(C)=N/O)=N2)=C1
InChIInChI=1S/C19H27N3O5S/c1-5-7-14(15-9-13(26-8-6-2)10-16(23)27-15)20-18(24)19(4)11-28-17(21-19)12(3)22-25/h6,9-10,14,16,23,25H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/b22-12+/t14-,16?,19?/m1/s1
InChIKeyITRBIYFILVWWQA-HKFWFNSASA-N
XLogP2.34
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 166980168) is 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is C=CCOC1=CC(O)OC([C@@H](CCC)NC(=O)C2(C)CSC(/C(C)=N/O)=N2)=C1.
What is the InChIKey of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is ITRBIYFILVWWQA-HKFWFNSASA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-5-7-14(15-9-13(26-8-6-2)10-16(23)27-15)20-18(24)19(4)11-28-17(21-19)12(3)22-25/h6,9-10,14,16,23,25H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/b22-12+/t14-,16?,19?/m1/s1.
What are the key properties of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166980168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).