3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide

C15H17BrN2O2S — CID 69421935

IUPAC3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide
SMILESC=CC[n+]1nc(C)sc1/C=C/c1cc(O)cc(OC)c1.[Br-]
InChIInChI=1S/C15H16N2O2S.BrH/c1-4-7-17-15(20-11(2)16-17)6-5-12-8-13(18)10-14(9-12)19-3;/h4-6,8-10H,1,7H2,2-3H3;1H/b6-5+;
InChIKeyMULOJFYACQDNKW-IPZCTEOASA-N
MW369.28 g/mol
LogP-0.19
Rot. Bonds5

About 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide

3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide (PubChem CID 69421935) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide.

Molecular Properties

Compound Name3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide
PubChem CID69421935
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide
SMILESC=CC[n+]1nc(C)sc1/C=C/c1cc(O)cc(OC)c1.[Br-]
InChIInChI=1S/C15H16N2O2S.BrH/c1-4-7-17-15(20-11(2)16-17)6-5-12-8-13(18)10-14(9-12)19-3;/h4-6,8-10H,1,7H2,2-3H3;1H/b6-5+;
InChIKeyMULOJFYACQDNKW-IPZCTEOASA-N
XLogP-0.19
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide?
The IUPAC name of 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide (CID 69421935) is 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide.
What is the SMILES notation for 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide?
The canonical SMILES for 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide is C=CC[n+]1nc(C)sc1/C=C/c1cc(O)cc(OC)c1.[Br-].
What is the InChIKey of 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide?
The InChIKey is MULOJFYACQDNKW-IPZCTEOASA-N. The full InChI is InChI=1S/C15H16N2O2S.BrH/c1-4-7-17-15(20-11(2)16-17)6-5-12-8-13(18)10-14(9-12)19-3;/h4-6,8-10H,1,7H2,2-3H3;1H/b6-5+;.
What are the key properties of 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide?
3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide has a molecular weight of 369.28 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide is sourced from PubChem (CID 69421935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).