5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione

C11H10ClNO2S2 — CID 82161769

IUPAC5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione
SMILESCOc1cc(-c2sc(=S)[nH]c2C)cc(Cl)c1O
InChIInChI=1S/C11H10ClNO2S2/c1-5-10(17-11(16)13-5)6-3-7(12)9(14)8(4-6)15-2/h3-4,14H,1-2H3,(H,13,16)
InChIKeyBKNSSERRPUZVNZ-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.15
Rot. Bonds2

About 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione

5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione (PubChem CID 82161769) has the molecular formula C11H10ClNO2S2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione
PubChem CID82161769
Molecular FormulaC11H10ClNO2S2
Molecular Weight287.79 g/mol
Exact Mass286.98
IUPAC Name5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione
SMILESCOc1cc(-c2sc(=S)[nH]c2C)cc(Cl)c1O
InChIInChI=1S/C11H10ClNO2S2/c1-5-10(17-11(16)13-5)6-3-7(12)9(14)8(4-6)15-2/h3-4,14H,1-2H3,(H,13,16)
InChIKeyBKNSSERRPUZVNZ-UHFFFAOYSA-N
XLogP4.15
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 136822380
4-(5-chloro-2-methoxy-4-methylphenyl)-3H-1,3-thiazole-2-thione
CID 95474697
(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3H-quinazolin-4-one
CID 135452683
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154675
5-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazol-4-amine
CID 82482114
6-chloro-2,3,4-trimethoxyphenol
CID 13442752
diethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057450
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42914707
3-(4-chloro-2-methoxyphenyl)-5-methyl-1H-pyrrole-2,4-diol
CID 91392778
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione (CID 82161769) is 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione is COc1cc(-c2sc(=S)[nH]c2C)cc(Cl)c1O.
What is the InChIKey of 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
The InChIKey is BKNSSERRPUZVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S2/c1-5-10(17-11(16)13-5)6-3-7(12)9(14)8(4-6)15-2/h3-4,14H,1-2H3,(H,13,16).
What are the key properties of 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione?
5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione has a molecular weight of 287.79 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 82161769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).