3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol

C18H14BrNO2S — CID 123761697

IUPAC3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol
SMILESC=c1nc(-c2ccc(C)cc2)sc1=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C18H14BrNO2S/c1-10-3-5-13(6-4-10)18-20-11(2)16(23-18)9-12-7-14(19)17(22)15(21)8-12/h3-9,21-22H,2H2,1H3
InChIKeyLJDSWYNMKBJBBY-UHFFFAOYSA-N
MW388.29 g/mol
LogP3.53
Rot. Bonds2

About 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol

3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol (PubChem CID 123761697) has the molecular formula C18H14BrNO2S and a molecular weight of 388.29 g/mol. Its IUPAC name is 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol
PubChem CID123761697
Molecular FormulaC18H14BrNO2S
Molecular Weight388.29 g/mol
Exact Mass386.99
IUPAC Name3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol
SMILESC=c1nc(-c2ccc(C)cc2)sc1=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C18H14BrNO2S/c1-10-3-5-13(6-4-10)18-20-11(2)16(23-18)9-12-7-14(19)17(22)15(21)8-12/h3-9,21-22H,2H2,1H3
InChIKeyLJDSWYNMKBJBBY-UHFFFAOYSA-N
XLogP3.53
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-one
CID 144572591
4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
CID 84645770
4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol
CID 135830968
2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one
CID 137093193
2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol
CID 3877660
3-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 67238148
3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 58342006
(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone
CID 150034437
(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate
CID 7344025
(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 171983299
3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
CID 84645769
[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate
CID 118509707

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol?
The IUPAC name of 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol (CID 123761697) is 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol?
The canonical SMILES for 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol is C=c1nc(-c2ccc(C)cc2)sc1=Cc1cc(O)c(O)c(Br)c1.
What is the InChIKey of 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol?
The InChIKey is LJDSWYNMKBJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2S/c1-10-3-5-13(6-4-10)18-20-11(2)16(23-18)9-12-7-14(19)17(22)15(21)8-12/h3-9,21-22H,2H2,1H3.
What are the key properties of 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol?
3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol has a molecular weight of 388.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[4-methylidene-2-(4-methylphenyl)-1,3-thiazol-5-ylidene]methyl]benzene-1,2-diol is sourced from PubChem (CID 123761697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).