(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide

C14H19N5O4S — CID 170089958

IUPAC(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](NC(=O)[C@]1(N)CSC(/C(C)=N/O)=N1)c1cc(O)cc(=O)[nH]1
InChIInChI=1S/C14H19N5O4S/c1-3-9(10-4-8(20)5-11(21)16-10)17-13(22)14(15)6-24-12(18-14)7(2)19-23/h4-5,9,23H,3,6,15H2,1-2H3,(H,17,22)(H2,16,20,21)/b19-7+/t9-,14+/m1/s1
InChIKeyJUUZMEGWABLDIJ-HVYVOSJVSA-N
MW353.40 g/mol
LogP0.30
Rot. Bonds5

About (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide

(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 170089958) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID170089958
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Name(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](NC(=O)[C@]1(N)CSC(/C(C)=N/O)=N1)c1cc(O)cc(=O)[nH]1
InChIInChI=1S/C14H19N5O4S/c1-3-9(10-4-8(20)5-11(21)16-10)17-13(22)14(15)6-24-12(18-14)7(2)19-23/h4-5,9,23H,3,6,15H2,1-2H3,(H,17,22)(H2,16,20,21)/b19-7+/t9-,14+/m1/s1
InChIKeyJUUZMEGWABLDIJ-HVYVOSJVSA-N
XLogP0.30
TPSA153.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide (CID 170089958) is (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide is CC[C@@H](NC(=O)[C@]1(N)CSC(/C(C)=N/O)=N1)c1cc(O)cc(=O)[nH]1.
What is the InChIKey of (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is JUUZMEGWABLDIJ-HVYVOSJVSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-3-9(10-4-8(20)5-11(21)16-10)17-13(22)14(15)6-24-12(18-14)7(2)19-23/h4-5,9,23H,3,6,15H2,1-2H3,(H,17,22)(H2,16,20,21)/b19-7+/t9-,14+/m1/s1.
What are the key properties of (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170089958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).