N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide

C11H12N4O3S — CID 173411383

IUPACN-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide
SMILESO=CNc1nc(/C(C=O)=N/OC2C=CCCC2)ns1
InChIInChI=1S/C11H12N4O3S/c16-6-9(10-13-11(12-7-17)19-15-10)14-18-8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2,(H,12,13,15,17)/b14-9+
InChIKeyPAJVIDJEASCCKG-NTEUORMPSA-N
MW280.31 g/mol
LogP1.13
Rot. Bonds6

About N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide

N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide (PubChem CID 173411383) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide
PubChem CID173411383
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC NameN-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide
SMILESO=CNc1nc(/C(C=O)=N/OC2C=CCCC2)ns1
InChIInChI=1S/C11H12N4O3S/c16-6-9(10-13-11(12-7-17)19-15-10)14-18-8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2,(H,12,13,15,17)/b14-9+
InChIKeyPAJVIDJEASCCKG-NTEUORMPSA-N
XLogP1.13
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
CID 173411436
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetaldehyde
CID 173377652
N-[4-(N-cyclohexyloxy-C-formylcarbonimidoyl)-1,3-thiazol-2-yl]formamide
CID 54475214
(6R)-7-[[2-cyclohex-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173420088
2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid
CID 54291324
2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid
CID 54388519
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13137795
2-(2-amino-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715
4-cyclohex-2-en-1-yloxybenzaldehyde
CID 19069252
1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-2-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
CID 88719785
5-cyclohex-2-en-1-yloxypyridine-3-carboxylic acid
CID 114619557
1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 88712813

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide?
The IUPAC name of N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide (CID 173411383) is N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide.
What is the SMILES notation for N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide?
The canonical SMILES for N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide is O=CNc1nc(/C(C=O)=N/OC2C=CCCC2)ns1.
What is the InChIKey of N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide?
The InChIKey is PAJVIDJEASCCKG-NTEUORMPSA-N. The full InChI is InChI=1S/C11H12N4O3S/c16-6-9(10-13-11(12-7-17)19-15-10)14-18-8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2,(H,12,13,15,17)/b14-9+.
What are the key properties of N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide?
N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide has a molecular weight of 280.31 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-cyclohex-2-en-1-yloxy-C-formylcarbonimidoyl]-1,2,4-thiadiazol-5-yl]formamide is sourced from PubChem (CID 173411383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).