2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole

C17H22N2OS — CID 23432245

IUPAC2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole
SMILESCCC/C=C/COc1ccc(-c2nnc(CCC)s2)cc1
InChIInChI=1S/C17H22N2OS/c1-3-5-6-7-13-20-15-11-9-14(10-12-15)17-19-18-16(21-17)8-4-2/h6-7,9-12H,3-5,8,13H2,1-2H3/b7-6+
InChIKeyRTMZZKRGNXKFRI-VOTSOKGWSA-N
MW302.44 g/mol
LogP4.89
Rot. Bonds8

About 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole

2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole (PubChem CID 23432245) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole
PubChem CID23432245
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole
SMILESCCC/C=C/COc1ccc(-c2nnc(CCC)s2)cc1
InChIInChI=1S/C17H22N2OS/c1-3-5-6-7-13-20-15-11-9-14(10-12-15)17-19-18-16(21-17)8-4-2/h6-7,9-12H,3-5,8,13H2,1-2H3/b7-6+
InChIKeyRTMZZKRGNXKFRI-VOTSOKGWSA-N
XLogP4.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
2-[(4-Methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole
CID 4035077
5-(4-Butoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659660
5-(4-Ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 792657
5-(4-Propoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659528
5-(3-Butoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659709
5-(3-Propoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659918
2-(3,5-Di-tert-butyl-4-methoxy-phenyl)-5-methylsulfanyl-[1,3,4]thiadiazole
CID 10831725
2-(3-Chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole
CID 127027154
N-hydroxy-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenoxy]pentanamide
CID 168283171
5-(3-Ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 879253
N-hydroxy-4-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenoxy]butanamide
CID 168270255

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole (CID 23432245) is 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole is CCC/C=C/COc1ccc(-c2nnc(CCC)s2)cc1.
What is the InChIKey of 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole?
The InChIKey is RTMZZKRGNXKFRI-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-5-6-7-13-20-15-11-9-14(10-12-15)17-19-18-16(21-17)8-4-2/h6-7,9-12H,3-5,8,13H2,1-2H3/b7-6+.
What are the key properties of 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole?
2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole has a molecular weight of 302.44 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 23432245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).