2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride

C17H18Cl2N2O3S — CID 18707378

IUPAC2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(O)c(N)c3)cs2)cc1OC.Cl.Cl
InChIInChI=1S/C17H16N2O3S.2ClH/c1-21-15-6-4-11(8-16(15)22-2)17-19-13(9-23-17)10-3-5-14(20)12(18)7-10;;/h3-9,20H,18H2,1-2H3;2*1H
InChIKeyXXMADUSUTSQLIR-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.63
Rot. Bonds4

About 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride

2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride (PubChem CID 18707378) has the molecular formula C17H18Cl2N2O3S and a molecular weight of 401.32 g/mol. Its IUPAC name is 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride
PubChem CID18707378
Molecular FormulaC17H18Cl2N2O3S
Molecular Weight401.32 g/mol
Exact Mass400.04
IUPAC Name2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(O)c(N)c3)cs2)cc1OC.Cl.Cl
InChIInChI=1S/C17H16N2O3S.2ClH/c1-21-15-6-4-11(8-16(15)22-2)17-19-13(9-23-17)10-3-5-14(20)12(18)7-10;;/h3-9,20H,18H2,1-2H3;2*1H
InChIKeyXXMADUSUTSQLIR-UHFFFAOYSA-N
XLogP4.63
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
4-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 18707352
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 46339235
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46339236
2-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 9452291
4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 170172156
2-(3,4-dimethoxyphenyl)-4-pyridin-2-yl-1,3-thiazole
CID 18707182
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide
CID 82515938
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]methanesulfonamide
CID 108780108
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
2-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazole
CID 112690133
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride?
The IUPAC name of 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride (CID 18707378) is 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride.
What is the SMILES notation for 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride?
The canonical SMILES for 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride is COc1ccc(-c2nc(-c3ccc(O)c(N)c3)cs2)cc1OC.Cl.Cl.
What is the InChIKey of 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride?
The InChIKey is XXMADUSUTSQLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S.2ClH/c1-21-15-6-4-11(8-16(15)22-2)17-19-13(9-23-17)10-3-5-14(20)12(18)7-10;;/h3-9,20H,18H2,1-2H3;2*1H.
What are the key properties of 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride?
2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride has a molecular weight of 401.32 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride is sourced from PubChem (CID 18707378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).