(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid

C8H9N3O4S2 — CID 175385566

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
SMILESCOC(=O)CO/N=C(\C(=O)S)c1csc(N)n1
InChIInChI=1S/C8H9N3O4S2/c1-14-5(12)2-15-11-6(7(13)16)4-3-17-8(9)10-4/h3H,2H2,1H3,(H2,9,10)(H,13,16)/b11-6-
InChIKeyCDLRQQOVWKYGBV-WDZFZDKYSA-N
MW275.31 g/mol
LogP0.08
Rot. Bonds5

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid (PubChem CID 175385566) has the molecular formula C8H9N3O4S2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
PubChem CID175385566
Molecular FormulaC8H9N3O4S2
Molecular Weight275.31 g/mol
Exact Mass275.00
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
SMILESCOC(=O)CO/N=C(\C(=O)S)c1csc(N)n1
InChIInChI=1S/C8H9N3O4S2/c1-14-5(12)2-15-11-6(7(13)16)4-3-17-8(9)10-4/h3H,2H2,1H3,(H2,9,10)(H,13,16)/b11-6-
InChIKeyCDLRQQOVWKYGBV-WDZFZDKYSA-N
XLogP0.08
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
CID 174852867
methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 173396102
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopropoxyimino)acetamide
CID 89243139
(2E)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 154043594
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-N-methylacetamide
CID 59874410
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid
CID 168784586
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 53423102
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid (CID 175385566) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid is COC(=O)CO/N=C(\C(=O)S)c1csc(N)n1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid?
The InChIKey is CDLRQQOVWKYGBV-WDZFZDKYSA-N. The full InChI is InChI=1S/C8H9N3O4S2/c1-14-5(12)2-15-11-6(7(13)16)4-3-17-8(9)10-4/h3H,2H2,1H3,(H2,9,10)(H,13,16)/b11-6-.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid has a molecular weight of 275.31 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid is sourced from PubChem (CID 175385566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).