5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane

C24H24BrF2N4O4S2- — CID 176575546

IUPAC5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane
SMILESCC.Cc1cc(NCc2cccc(O)c2O)cnc1S(=O)[O-].Nc1nc(-c2ccc(F)c(F)c2)c(Br)s1
InChIInChI=1S/C13H14N2O4S.C9H5BrF2N2S.C2H6/c1-8-5-10(7-15-13(8)20(18)19)14-6-9-3-2-4-11(16)12(9)17;10-8-7(14-9(13)15-8)4-1-2-5(11)6(12)3-4;1-2/h2-5,7,14,16-17H,6H2,1H3,(H,18,19);1-3H,(H2,13,14);1-2H3/p-1
InChIKeyQIYNOHSTICZWOQ-UHFFFAOYSA-M
MW614.51 g/mol
LogP6.11
Rot. Bonds5

About 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane

5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane (PubChem CID 176575546) has the molecular formula C24H24BrF2N4O4S2- and a molecular weight of 614.51 g/mol. Its IUPAC name is 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane.

Molecular Properties

Compound Name5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane
PubChem CID176575546
Molecular FormulaC24H24BrF2N4O4S2-
Molecular Weight614.51 g/mol
Exact Mass613.04
IUPAC Name5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane
SMILESCC.Cc1cc(NCc2cccc(O)c2O)cnc1S(=O)[O-].Nc1nc(-c2ccc(F)c(F)c2)c(Br)s1
InChIInChI=1S/C13H14N2O4S.C9H5BrF2N2S.C2H6/c1-8-5-10(7-15-13(8)20(18)19)14-6-9-3-2-4-11(16)12(9)17;10-8-7(14-9(13)15-8)4-1-2-5(11)6(12)3-4;1-2/h2-5,7,14,16-17H,6H2,1H3,(H,18,19);1-3H,(H2,13,14);1-2H3/p-1
InChIKeyQIYNOHSTICZWOQ-UHFFFAOYSA-M
XLogP6.11
TPSA144.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate
CID 176575431
3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol
CID 168960320
N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575399
4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione
CID 176575550
N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575375
N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575385
N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 176575423
N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575471
6-bromo-N-[(2,5-difluorophenyl)methyl]-5-methylpyridin-3-amine
CID 113379891
2-fluoro-6-[(quinolin-3-ylamino)methyl]phenol
CID 115951211
3-[[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]methyl]benzene-1,2-diol
CID 61319914
2-bromo-6-[[(6-fluoro-3-pyridinyl)amino]methyl]phenol
CID 103934212

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane?
The IUPAC name of 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane (CID 176575546) is 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane.
What is the SMILES notation for 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane?
The canonical SMILES for 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane is CC.Cc1cc(NCc2cccc(O)c2O)cnc1S(=O)[O-].Nc1nc(-c2ccc(F)c(F)c2)c(Br)s1.
What is the InChIKey of 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane?
The InChIKey is QIYNOHSTICZWOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O4S.C9H5BrF2N2S.C2H6/c1-8-5-10(7-15-13(8)20(18)19)14-6-9-3-2-4-11(16)12(9)17;10-8-7(14-9(13)15-8)4-1-2-5(11)6(12)3-4;1-2/h2-5,7,14,16-17H,6H2,1H3,(H,18,19);1-3H,(H2,13,14);1-2H3/p-1.
What are the key properties of 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane?
5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane has a molecular weight of 614.51 g/mol, XLogP of 6.11, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane is sourced from PubChem (CID 176575546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).