2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole

C14H20N2O3S3 — CID 167946165

IUPAC2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole
SMILESCC(C)COC(C)c1nc(CS(=O)(=O)Cc2cscn2)cs1
InChIInChI=1S/C14H20N2O3S3/c1-10(2)4-19-11(3)14-16-13(6-21-14)8-22(17,18)7-12-5-20-9-15-12/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyNJBGNVPOAMAKTO-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.45
Rot. Bonds8

About 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole

2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole (PubChem CID 167946165) has the molecular formula C14H20N2O3S3 and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole
PubChem CID167946165
Molecular FormulaC14H20N2O3S3
Molecular Weight360.53 g/mol
Exact Mass360.06
IUPAC Name2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole
SMILESCC(C)COC(C)c1nc(CS(=O)(=O)Cc2cscn2)cs1
InChIInChI=1S/C14H20N2O3S3/c1-10(2)4-19-11(3)14-16-13(6-21-14)8-22(17,18)7-12-5-20-9-15-12/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyNJBGNVPOAMAKTO-UHFFFAOYSA-N
XLogP3.45
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole (CID 167946165) is 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole is CC(C)COC(C)c1nc(CS(=O)(=O)Cc2cscn2)cs1.
What is the InChIKey of 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole?
The InChIKey is NJBGNVPOAMAKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S3/c1-10(2)4-19-11(3)14-16-13(6-21-14)8-22(17,18)7-12-5-20-9-15-12/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole?
2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole has a molecular weight of 360.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropoxy)ethyl]-4-(1,3-thiazol-4-ylmethylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 167946165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).