5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C15H13ClN2O4S — CID 123399069

IUPAC5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(Cc2cccc(Cl)c2)cc1O
InChIInChI=1S/C15H13ClN2O4S/c16-12-3-1-2-10(7-12)6-11-4-5-13(14(19)8-11)18-9-15(20)17-23(18,21)22/h1-5,7-9,17,19-20H,6H2
InChIKeySZWOTTKDTKAKHZ-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.65
Rot. Bonds3

About 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 123399069) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID123399069
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(Cc2cccc(Cl)c2)cc1O
InChIInChI=1S/C15H13ClN2O4S/c16-12-3-1-2-10(7-12)6-11-4-5-13(14(19)8-11)18-9-15(20)17-23(18,21)22/h1-5,7-9,17,19-20H,6H2
InChIKeySZWOTTKDTKAKHZ-UHFFFAOYSA-N
XLogP2.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 90736194
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665
5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91550401
2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
CID 91600856
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide
CID 90739234
[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
CID 91079553
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 123399069) is 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(Cc2cccc(Cl)c2)cc1O.
What is the InChIKey of 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is SZWOTTKDTKAKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c16-12-3-1-2-10(7-12)6-11-4-5-13(14(19)8-11)18-9-15(20)17-23(18,21)22/h1-5,7-9,17,19-20H,6H2.
What are the key properties of 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 352.80 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 123399069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).