(2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

C9H12N4O3S — CID 173313492

IUPAC(2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESCO/N=C(\C(=O)O)c1csc(N=CN(C)C)n1
InChIInChI=1S/C9H12N4O3S/c1-13(2)5-10-9-11-6(4-17-9)7(8(14)15)12-16-3/h4-5H,1-3H3,(H,14,15)/b10-5?,12-7-
InChIKeyUKBHKLDNUARNEX-DXSWJNSJSA-N
MW256.29 g/mol
LogP0.80
Rot. Bonds5

About (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

(2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (PubChem CID 173313492) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
PubChem CID173313492
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name(2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESCO/N=C(\C(=O)O)c1csc(N=CN(C)C)n1
InChIInChI=1S/C9H12N4O3S/c1-13(2)5-10-9-11-6(4-17-9)7(8(14)15)12-16-3/h4-5H,1-3H3,(H,14,15)/b10-5?,12-7-
InChIKeyUKBHKLDNUARNEX-DXSWJNSJSA-N
XLogP0.80
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyimino-N-(2-phenylethyl)acetamide
CID 86750855
2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]pent-2-enamide
CID 67644383
(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
2-methoxyimino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 175344426
(2E)-2-methoxyimino-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 22827749
2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 54481551
(2Z)-2-(2-hydroxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193915
methyl (2Z)-2-methoxyimino-2-[2-[(E)-(3-methoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]acetate
CID 10711694
azane;2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 173355793
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
CID 174852867
(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10133855

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The IUPAC name of (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (CID 173313492) is (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The canonical SMILES for (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is CO/N=C(\C(=O)O)c1csc(N=CN(C)C)n1.
What is the InChIKey of (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The InChIKey is UKBHKLDNUARNEX-DXSWJNSJSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-13(2)5-10-9-11-6(4-17-9)7(8(14)15)12-16-3/h4-5H,1-3H3,(H,14,15)/b10-5?,12-7-.
What are the key properties of (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
(2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid has a molecular weight of 256.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 173313492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).