(Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol

C12H19N3O2S — CID 163390770

IUPAC(Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol
SMILESC/C=C(\C=C/CCOc1nnc(N)s1)C(C)(C)O
InChIInChI=1S/C12H19N3O2S/c1-4-9(12(2,3)16)7-5-6-8-17-11-15-14-10(13)18-11/h4-5,7,16H,6,8H2,1-3H3,(H2,13,14)/b7-5-,9-4+
InChIKeyJZBLWDHICHXIDV-YQDRFQIPSA-N
MW269.37 g/mol
LogP2.16
Rot. Bonds6

About (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol

(Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol (PubChem CID 163390770) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol.

Molecular Properties

Compound Name(Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol
PubChem CID163390770
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name(Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol
SMILESC/C=C(\C=C/CCOc1nnc(N)s1)C(C)(C)O
InChIInChI=1S/C12H19N3O2S/c1-4-9(12(2,3)16)7-5-6-8-17-11-15-14-10(13)18-11/h4-5,7,16H,6,8H2,1-3H3,(H2,13,14)/b7-5-,9-4+
InChIKeyJZBLWDHICHXIDV-YQDRFQIPSA-N
XLogP2.16
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine
CID 163391122
5-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]methoxy]-1,3,4-thiadiazol-2-amine
CID 170550686
5-(2-ethyl-2-methoxybutoxy)-1,3,4-thiadiazol-2-amine
CID 175489312
1-[(5-amino-1,3,4-thiadiazol-2-yl)oxymethyl]cyclopropane-1-carbonitrile
CID 163391215
trans-(1R,2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)oxymethyl]cyclopentan-1-ol
CID 167102833
5-[(6-methyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-amine
CID 175747245
(Z,3E)-3-ethylidene-2-methylhept-4-en-2-amine
CID 145473647
methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 71670131
2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole
CID 106666386
5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
CID 80608941
5-[tert-butyl(dimethyl)silyl]oxypent-2-enamide
CID 72594662
2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 114470615

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol?
The IUPAC name of (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol (CID 163390770) is (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol.
What is the SMILES notation for (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol?
The canonical SMILES for (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol is C/C=C(\C=C/CCOc1nnc(N)s1)C(C)(C)O.
What is the InChIKey of (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol?
The InChIKey is JZBLWDHICHXIDV-YQDRFQIPSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-9(12(2,3)16)7-5-6-8-17-11-15-14-10(13)18-11/h4-5,7,16H,6,8H2,1-3H3,(H2,13,14)/b7-5-,9-4+.
What are the key properties of (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol?
(Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol has a molecular weight of 269.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-7-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-3-ethylidene-2-methylhept-4-en-2-ol is sourced from PubChem (CID 163390770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).