N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine

C14H15BrN2O2S — CID 5040248

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESC=CCOc1c(Br)cc(CNc2nccs2)cc1OC
InChIInChI=1S/C14H15BrN2O2S/c1-3-5-19-13-11(15)7-10(8-12(13)18-2)9-17-14-16-4-6-20-14/h3-4,6-8H,1,5,9H2,2H3,(H,16,17)
InChIKeySGSKHERVPKYTCD-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.09
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 5040248) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID5040248
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESC=CCOc1c(Br)cc(CNc2nccs2)cc1OC
InChIInChI=1S/C14H15BrN2O2S/c1-3-5-19-13-11(15)7-10(8-12(13)18-2)9-17-14-16-4-6-20-14/h3-4,6-8H,1,5,9H2,2H3,(H,16,17)
InChIKeySGSKHERVPKYTCD-UHFFFAOYSA-N
XLogP4.09
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 5040248) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine is C=CCOc1c(Br)cc(CNc2nccs2)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is SGSKHERVPKYTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-3-5-19-13-11(15)7-10(8-12(13)18-2)9-17-14-16-4-6-20-14/h3-4,6-8H,1,5,9H2,2H3,(H,16,17).
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 355.26 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 5040248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).