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

C13H14Br2N4O2S — CID 168627558

IUPAC2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCOc1cc(C=NNc2nc(N)cs2)c(Br)c(Br)c1OC
InChIInChI=1S/C13H14Br2N4O2S/c1-3-21-8-4-7(10(14)11(15)12(8)20-2)5-17-19-13-18-9(16)6-22-13/h4-6H,3,16H2,1-2H3,(H,18,19)
InChIKeyHGINCMSCTPIAFM-UHFFFAOYSA-N
MW450.16 g/mol
LogP4.10
Rot. Bonds6

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

2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627558) has the molecular formula C13H14Br2N4O2S and a molecular weight of 450.16 g/mol. Its IUPAC name is 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627558
Molecular FormulaC13H14Br2N4O2S
Molecular Weight450.16 g/mol
Exact Mass447.92
IUPAC Name2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCOc1cc(C=NNc2nc(N)cs2)c(Br)c(Br)c1OC
InChIInChI=1S/C13H14Br2N4O2S/c1-3-21-8-4-7(10(14)11(15)12(8)20-2)5-17-19-13-18-9(16)6-22-13/h4-6H,3,16H2,1-2H3,(H,18,19)
InChIKeyHGINCMSCTPIAFM-UHFFFAOYSA-N
XLogP4.10
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.16
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627563
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-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]aniline
CID 5223748
2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
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]-5-bromo-2-ethoxyphenyl] benzoate
CID 168627621
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
N-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618803
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 155550511

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627558) is 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is CCOc1cc(C=NNc2nc(N)cs2)c(Br)c(Br)c1OC.
What is the InChIKey of 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is HGINCMSCTPIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N4O2S/c1-3-21-8-4-7(10(14)11(15)12(8)20-2)5-17-19-13-18-9(16)6-22-13/h4-6H,3,16H2,1-2H3,(H,18,19).
What are the key properties of 2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 450.16 g/mol, XLogP of 4.10, 6 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-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).