3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one

C19H16N4O3S — CID 90390540

IUPAC3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one
SMILESCn1oc(=O)nc1/C(=N\OCc1nc(C#CC2CC2)cs1)c1ccccc1
InChIInChI=1S/C19H16N4O3S/c1-23-18(21-19(24)26-23)17(14-5-3-2-4-6-14)22-25-11-16-20-15(12-27-16)10-9-13-7-8-13/h2-6,12-13H,7-8,11H2,1H3/b22-17-
InChIKeyHYIGYRDUNKPCNM-XLNRJJMWSA-N
MW380.43 g/mol
LogP2.56
Rot. Bonds5

About 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one

3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one (PubChem CID 90390540) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one
PubChem CID90390540
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one
SMILESCn1oc(=O)nc1/C(=N\OCc1nc(C#CC2CC2)cs1)c1ccccc1
InChIInChI=1S/C19H16N4O3S/c1-23-18(21-19(24)26-23)17(14-5-3-2-4-6-14)22-25-11-16-20-15(12-27-16)10-9-13-7-8-13/h2-6,12-13H,7-8,11H2,1H3/b22-17-
InChIKeyHYIGYRDUNKPCNM-XLNRJJMWSA-N
XLogP2.56
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one
CID 90390849
3-[N-[(4-bromo-1,3-thiazol-2-yl)methoxy]-C-phenylcarbonimidoyl]-4-methyl-1,2,4-oxadiazol-5-one
CID 131745274
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 53247701
2-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
CID 87259404
5-fluoro-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-1,3-dioxane-2-carboxamide
CID 89272898
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
CID 150170848
[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
CID 174995852
N-methyl-6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 59582521
1-phenyl-1-pyridin-2-yl-N-(thiophen-2-ylmethoxy)methanimine
CID 173361477
2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272891

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one (CID 90390540) is 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one is Cn1oc(=O)nc1/C(=N\OCc1nc(C#CC2CC2)cs1)c1ccccc1.
What is the InChIKey of 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is HYIGYRDUNKPCNM-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-23-18(21-19(24)26-23)17(14-5-3-2-4-6-14)22-25-11-16-20-15(12-27-16)10-9-13-7-8-13/h2-6,12-13H,7-8,11H2,1H3/b22-17-.
What are the key properties of 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one?
3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 380.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-[[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]methoxy]-C-phenylcarbonimidoyl]-2-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 90390540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).