2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C15H16Br2N4O2S — CID 168627563

IUPAC2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC=CCOc1c(OCC)cc(C=NNc2nc(N)cs2)c(Br)c1Br
InChIInChI=1S/C15H16Br2N4O2S/c1-3-5-23-14-10(22-4-2)6-9(12(16)13(14)17)7-19-21-15-20-11(18)8-24-15/h3,6-8H,1,4-5,18H2,2H3,(H,20,21)
InChIKeyIXKQTCLIOIBIDC-UHFFFAOYSA-N
MW476.19 g/mol
LogP4.66
Rot. Bonds8

About 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627563) has the molecular formula C15H16Br2N4O2S and a molecular weight of 476.19 g/mol. Its IUPAC name is 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627563
Molecular FormulaC15H16Br2N4O2S
Molecular Weight476.19 g/mol
Exact Mass473.94
IUPAC Name2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC=CCOc1c(OCC)cc(C=NNc2nc(N)cs2)c(Br)c1Br
InChIInChI=1S/C15H16Br2N4O2S/c1-3-5-23-14-10(22-4-2)6-9(12(16)13(14)17)7-19-21-15-20-11(18)8-24-15/h3,6-8H,1,4-5,18H2,2H3,(H,20,21)
InChIKeyIXKQTCLIOIBIDC-UHFFFAOYSA-N
XLogP4.66
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.19
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
N-[(2,3-dibromo-4,5-diethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618822
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
CID 168627654
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618411
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
CID 168627518
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenol
CID 168626655
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
CID 168627621
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627121
N-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618803

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627563) is 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is C=CCOc1c(OCC)cc(C=NNc2nc(N)cs2)c(Br)c1Br.
What is the InChIKey of 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is IXKQTCLIOIBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N4O2S/c1-3-5-23-14-10(22-4-2)6-9(12(16)13(14)17)7-19-21-15-20-11(18)8-24-15/h3,6-8H,1,4-5,18H2,2H3,(H,20,21).
What are the key properties of 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 476.19 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).