(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene

C12H13N3O2S2 — CID 174852867

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
SMILESCO/N=C(\C(=O)S)c1csc(N)n1.c1ccccc1
InChIInChI=1S/C6H7N3O2S2.C6H6/c1-11-9-4(5(10)12)3-2-13-6(7)8-3;1-2-4-6-5-3-1/h2H,1H3,(H2,7,8)(H,10,12);1-6H/b9-4-;
InChIKeyZHTKGADOKZSBJE-WONROIIJSA-N
MW295.39 g/mol
LogP2.22
Rot. Bonds3

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene (PubChem CID 174852867) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
PubChem CID174852867
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
SMILESCO/N=C(\C(=O)S)c1csc(N)n1.c1ccccc1
InChIInChI=1S/C6H7N3O2S2.C6H6/c1-11-9-4(5(10)12)3-2-13-6(7)8-3;1-2-4-6-5-3-1/h2H,1H3,(H2,7,8)(H,10,12);1-6H/b9-4-;
InChIKeyZHTKGADOKZSBJE-WONROIIJSA-N
XLogP2.22
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
bromo 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 174309981
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
CID 175385566
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
CID 19043530
methylsulfonyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 90408096
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
N-(2-aminoacetyl)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-phenylacetamide
CID 54318882
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-(2-phenylethyl)acetamide
CID 54309029
cyclopentyl 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 139881164
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
formic acid;4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-thiazol-2-amine
CID 143798534

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene (CID 174852867) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene is CO/N=C(\C(=O)S)c1csc(N)n1.c1ccccc1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene?
The InChIKey is ZHTKGADOKZSBJE-WONROIIJSA-N. The full InChI is InChI=1S/C6H7N3O2S2.C6H6/c1-11-9-4(5(10)12)3-2-13-6(7)8-3;1-2-4-6-5-3-1/h2H,1H3,(H2,7,8)(H,10,12);1-6H/b9-4-;.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene has a molecular weight of 295.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene is sourced from PubChem (CID 174852867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).