ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate

C16H13N5O4S2 — CID 135748626

IUPACethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=NO)c1csc(NC(=S)c2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C16H13N5O4S2/c1-2-25-15(23)11(21-24)10-7-27-16(18-10)20-14(26)12-17-9-6-4-3-5-8(9)13(22)19-12/h3-7,24H,2H2,1H3,(H,17,19,22)(H,18,20,26)
InChIKeyOBMCOZOENRDDFM-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 135748626) has the molecular formula C16H13N5O4S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID135748626
Molecular FormulaC16H13N5O4S2
Molecular Weight403.45 g/mol
Exact Mass403.04
IUPAC Nameethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=NO)c1csc(NC(=S)c2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C16H13N5O4S2/c1-2-25-15(23)11(21-24)10-7-27-16(18-10)20-14(26)12-17-9-6-4-3-5-8(9)13(22)19-12/h3-7,24H,2H2,1H3,(H,17,19,22)(H,18,20,26)
InChIKeyOBMCOZOENRDDFM-UHFFFAOYSA-N
XLogP1.91
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
ethyl (2Z)-2-hydroxyimino-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 12961159
4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
CID 135824906
N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate
CID 136718552
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135554089
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl 2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51261916
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722019
ethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetate
CID 3593442
ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 88629408
ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
CID 14807371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate (CID 135748626) is ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)C(=NO)c1csc(NC(=S)c2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is OBMCOZOENRDDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S2/c1-2-25-15(23)11(21-24)10-7-27-16(18-10)20-14(26)12-17-9-6-4-3-5-8(9)13(22)19-12/h3-7,24H,2H2,1H3,(H,17,19,22)(H,18,20,26).
What are the key properties of ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 403.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135748626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).