[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate

C14H16N4O2S — CID 2739346

IUPAC[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON=C(N)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C14H16N4O2S/c1-14(2,3)13(19)20-17-12(15)10-6-4-9(5-7-10)11-8-21-18-16-11/h4-8H,1-3H3,(H2,15,17)
InChIKeyQWZWXSSZKBNZBE-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.41
Rot. Bonds3

About [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate

[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate (PubChem CID 2739346) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate
PubChem CID2739346
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON=C(N)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C14H16N4O2S/c1-14(2,3)13(19)20-17-12(15)10-6-4-9(5-7-10)11-8-21-18-16-11/h4-8H,1-3H3,(H2,15,17)
InChIKeyQWZWXSSZKBNZBE-UHFFFAOYSA-N
XLogP2.41
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
CID 2744130
3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid
CID 68559804
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19291930
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55984007
[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea
CID 6148373
[4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate
CID 2765540
4-(methylsulfamoyl)-N-[4-(thiadiazol-4-yl)phenyl]benzamide
CID 55984008
N'-methoxy-4-[4-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 58478039
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 166249699
4-[4-[(E)-prop-1-enyl]phenyl]thiadiazole
CID 101480150

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate (CID 2739346) is [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON=C(N)c1ccc(-c2csnn2)cc1.
What is the InChIKey of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate?
The InChIKey is QWZWXSSZKBNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-14(2,3)13(19)20-17-12(15)10-6-4-9(5-7-10)11-8-21-18-16-11/h4-8H,1-3H3,(H2,15,17).
What are the key properties of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate?
[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 304.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 2739346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).