1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid

C18H16ClNO3S2 — CID 151323638

IUPAC1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid
SMILESCc1sc(-c2ccccc2)nc1CC(c1ccccc1Cl)S(=O)(=O)O
InChIInChI=1S/C18H16ClNO3S2/c1-12-16(20-18(24-12)13-7-3-2-4-8-13)11-17(25(21,22)23)14-9-5-6-10-15(14)19/h2-10,17H,11H2,1H3,(H,21,22,23)
InChIKeyOGZDLFNJADYBMZ-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.94
Rot. Bonds5

About 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid

1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid (PubChem CID 151323638) has the molecular formula C18H16ClNO3S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid
PubChem CID151323638
Molecular FormulaC18H16ClNO3S2
Molecular Weight393.92 g/mol
Exact Mass393.03
IUPAC Name1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid
SMILESCc1sc(-c2ccccc2)nc1CC(c1ccccc1Cl)S(=O)(=O)O
InChIInChI=1S/C18H16ClNO3S2/c1-12-16(20-18(24-12)13-7-3-2-4-8-13)11-17(25(21,22)23)14-9-5-6-10-15(14)19/h2-10,17H,11H2,1H3,(H,21,22,23)
InChIKeyOGZDLFNJADYBMZ-UHFFFAOYSA-N
XLogP4.94
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid?
The IUPAC name of 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid (CID 151323638) is 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid?
The canonical SMILES for 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid is Cc1sc(-c2ccccc2)nc1CC(c1ccccc1Cl)S(=O)(=O)O.
What is the InChIKey of 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid?
The InChIKey is OGZDLFNJADYBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S2/c1-12-16(20-18(24-12)13-7-3-2-4-8-13)11-17(25(21,22)23)14-9-5-6-10-15(14)19/h2-10,17H,11H2,1H3,(H,21,22,23).
What are the key properties of 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid?
1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid has a molecular weight of 393.92 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanesulfonic acid is sourced from PubChem (CID 151323638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).