(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide

C13H17N3O5S — CID 135817806

IUPAC(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)[C@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C13H17N3O5S/c1-8-12(18)11(10(6-17)4-14-8)5-15-16-13(19)9-2-3-22(20,21)7-9/h4-5,9,17-18H,2-3,6-7H2,1H3,(H,16,19)/b15-5+/t9-/m0/s1
InChIKeyLIIHTVJTFGDGMU-XDDINVHESA-N
MW327.36 g/mol
LogP-0.53
Rot. Bonds4

About (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817806) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817806
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)[C@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C13H17N3O5S/c1-8-12(18)11(10(6-17)4-14-8)5-15-16-13(19)9-2-3-22(20,21)7-9/h4-5,9,17-18H,2-3,6-7H2,1H3,(H,16,19)/b15-5+/t9-/m0/s1
InChIKeyLIIHTVJTFGDGMU-XDDINVHESA-N
XLogP-0.53
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817806) is (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide is Cc1ncc(CO)c(/C=N/NC(=O)[C@H]2CCS(=O)(=O)C2)c1O.
What is the InChIKey of (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is LIIHTVJTFGDGMU-XDDINVHESA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-8-12(18)11(10(6-17)4-14-8)5-15-16-13(19)9-2-3-22(20,21)7-9/h4-5,9,17-18H,2-3,6-7H2,1H3,(H,16,19)/b15-5+/t9-/m0/s1.
What are the key properties of (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 327.36 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).