(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide

C13H16N2O5S — CID 135817775

IUPAC(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2CCS(=O)(=O)C2)ccc1O
InChIInChI=1S/C13H16N2O5S/c1-20-12-6-9(2-3-11(12)16)7-14-15-13(17)10-4-5-21(18,19)8-10/h2-3,6-7,10,16H,4-5,8H2,1H3,(H,15,17)/b14-7+/t10-/m1/s1
InChIKeyOPUKSLVHAUUMKM-FBWGLTFQSA-N
MW312.35 g/mol
LogP0.29
Rot. Bonds4

About (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817775) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817775
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2CCS(=O)(=O)C2)ccc1O
InChIInChI=1S/C13H16N2O5S/c1-20-12-6-9(2-3-11(12)16)7-14-15-13(17)10-4-5-21(18,19)8-10/h2-3,6-7,10,16H,4-5,8H2,1H3,(H,15,17)/b14-7+/t10-/m1/s1
InChIKeyOPUKSLVHAUUMKM-FBWGLTFQSA-N
XLogP0.29
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817764
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135472421
4-(cyclohexanecarbonylamino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 1013453
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 136858153
[4-[(Z)-(cyclopropanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9234824
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
(1S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135851694
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817775) is (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide is COc1cc(/C=N/NC(=O)[C@@H]2CCS(=O)(=O)C2)ccc1O.
What is the InChIKey of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is OPUKSLVHAUUMKM-FBWGLTFQSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-12-6-9(2-3-11(12)16)7-14-15-13(17)10-4-5-21(18,19)8-10/h2-3,6-7,10,16H,4-5,8H2,1H3,(H,15,17)/b14-7+/t10-/m1/s1.
What are the key properties of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).