N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline

C13H16N2O2S — CID 63696540

IUPACN-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline
SMILESCOC(CNc1ccc(-c2nccs2)cc1)OC
InChIInChI=1S/C13H16N2O2S/c1-16-12(17-2)9-15-11-5-3-10(4-6-11)13-14-7-8-18-13/h3-8,12,15H,9H2,1-2H3
InChIKeyYOZWNLKELOAQPB-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.84
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline

N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline (PubChem CID 63696540) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline
PubChem CID63696540
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline
SMILESCOC(CNc1ccc(-c2nccs2)cc1)OC
InChIInChI=1S/C13H16N2O2S/c1-16-12(17-2)9-15-11-5-3-10(4-6-11)13-14-7-8-18-13/h3-8,12,15H,9H2,1-2H3
InChIKeyYOZWNLKELOAQPB-UHFFFAOYSA-N
XLogP2.84
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline (CID 63696540) is N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline is COC(CNc1ccc(-c2nccs2)cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline?
The InChIKey is YOZWNLKELOAQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-16-12(17-2)9-15-11-5-3-10(4-6-11)13-14-7-8-18-13/h3-8,12,15H,9H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline?
N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline has a molecular weight of 264.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 63696540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).