2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

C14H15N3O5S — CID 135482577

IUPAC2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(C=NN=C2NC(=O)CC(C(=O)O)S2)cc1OC
InChIInChI=1S/C14H15N3O5S/c1-21-9-4-3-8(5-10(9)22-2)7-15-17-14-16-12(18)6-11(23-14)13(19)20/h3-5,7,11H,6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyOKHRAHQJUGNFIV-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.10
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid

2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 135482577) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID135482577
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(C=NN=C2NC(=O)CC(C(=O)O)S2)cc1OC
InChIInChI=1S/C14H15N3O5S/c1-21-9-4-3-8(5-10(9)22-2)7-15-17-14-16-12(18)6-11(23-14)13(19)20/h3-5,7,11H,6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyOKHRAHQJUGNFIV-UHFFFAOYSA-N
XLogP1.10
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
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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Related Compounds

(6R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 136919153
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-phenyl-1,3-thiazolidin-4-one
CID 135942078
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
(6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136786350
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
CID 168575839
[2-methoxy-4-[(Z)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
CID 135905962
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 137190764
2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135492618

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 135482577) is 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is COc1ccc(C=NN=C2NC(=O)CC(C(=O)O)S2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is OKHRAHQJUGNFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-21-9-4-3-8(5-10(9)22-2)7-15-17-14-16-12(18)6-11(23-14)13(19)20/h3-5,7,11H,6H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 337.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 135482577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).