[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate

C18H16N4O2S — CID 123305271

IUPAC[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)ON=C(N)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-4-3-5-12(2)16(11)18(23)24-21-17(19)14-8-6-13(7-9-14)15-10-25-22-20-15/h3-10H,1-2H3,(H2,19,21)
InChIKeyCCJWNNACHMOWQB-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.30
Rot. Bonds4

About [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate

[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate (PubChem CID 123305271) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate
PubChem CID123305271
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)ON=C(N)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-4-3-5-12(2)16(11)18(23)24-21-17(19)14-8-6-13(7-9-14)15-10-25-22-20-15/h3-10H,1-2H3,(H2,19,21)
InChIKeyCCJWNNACHMOWQB-UHFFFAOYSA-N
XLogP3.30
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate?
The IUPAC name of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate (CID 123305271) is [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate.
What is the SMILES notation for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate?
The canonical SMILES for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)ON=C(N)c1ccc(-c2csnn2)cc1.
What is the InChIKey of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate?
The InChIKey is CCJWNNACHMOWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-4-3-5-12(2)16(11)18(23)24-21-17(19)14-8-6-13(7-9-14)15-10-25-22-20-15/h3-10H,1-2H3,(H2,19,21).
What are the key properties of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate?
[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,6-dimethylbenzoate has a molecular weight of 352.42 g/mol, XLogP of 3.30, 4 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] 2,6-dimethylbenzoate is sourced from PubChem (CID 123305271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).