N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline

C13H16N2O2S2 — CID 133451850

IUPACN-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline
SMILESCc1nc(CNc2ccc(S(C)(=O)=O)cc2)c(C)s1
InChIInChI=1S/C13H16N2O2S2/c1-9-13(15-10(2)18-9)8-14-11-4-6-12(7-5-11)19(3,16)17/h4-7,14H,8H2,1-3H3
InChIKeyZPMUQGMNCYCVNC-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.78
Rot. Bonds4

About N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline

N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline (PubChem CID 133451850) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline
PubChem CID133451850
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC NameN-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline
SMILESCc1nc(CNc2ccc(S(C)(=O)=O)cc2)c(C)s1
InChIInChI=1S/C13H16N2O2S2/c1-9-13(15-10(2)18-9)8-14-11-4-6-12(7-5-11)19(3,16)17/h4-7,14H,8H2,1-3H3
InChIKeyZPMUQGMNCYCVNC-UHFFFAOYSA-N
XLogP2.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline (CID 133451850) is N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline is Cc1nc(CNc2ccc(S(C)(=O)=O)cc2)c(C)s1.
What is the InChIKey of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline?
The InChIKey is ZPMUQGMNCYCVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-9-13(15-10(2)18-9)8-14-11-4-6-12(7-5-11)19(3,16)17/h4-7,14H,8H2,1-3H3.
What are the key properties of N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline?
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline has a molecular weight of 296.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 133451850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).