2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol

C13H16N2O3S2 — CID 75509937

IUPAC2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol
SMILESCc1nc(CNc2ccc(S(=O)(=O)CCO)cc2)cs1
InChIInChI=1S/C13H16N2O3S2/c1-10-15-12(9-19-10)8-14-11-2-4-13(5-3-11)20(17,18)7-6-16/h2-5,9,14,16H,6-8H2,1H3
InChIKeySEVQIBSDAAZKJN-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.83
Rot. Bonds6

About 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol

2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol (PubChem CID 75509937) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol
PubChem CID75509937
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol
SMILESCc1nc(CNc2ccc(S(=O)(=O)CCO)cc2)cs1
InChIInChI=1S/C13H16N2O3S2/c1-10-15-12(9-19-10)8-14-11-2-4-13(5-3-11)20(17,18)7-6-16/h2-5,9,14,16H,6-8H2,1H3
InChIKeySEVQIBSDAAZKJN-UHFFFAOYSA-N
XLogP1.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol?
The IUPAC name of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol (CID 75509937) is 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol is Cc1nc(CNc2ccc(S(=O)(=O)CCO)cc2)cs1.
What is the InChIKey of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol?
The InChIKey is SEVQIBSDAAZKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-10-15-12(9-19-10)8-14-11-2-4-13(5-3-11)20(17,18)7-6-16/h2-5,9,14,16H,6-8H2,1H3.
What are the key properties of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol?
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol has a molecular weight of 312.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylethanol is sourced from PubChem (CID 75509937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).