4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline

C12H13ClN2S — CID 112644372

IUPAC4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESClCCc1ccc(NCc2cncs2)cc1
InChIInChI=1S/C12H13ClN2S/c13-6-5-10-1-3-11(4-2-10)15-8-12-7-14-9-16-12/h1-4,7,9,15H,5-6,8H2
InChIKeyIUCFVHGADJXHQJ-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.54
Rot. Bonds5

About 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline

4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 112644372) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID112644372
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESClCCc1ccc(NCc2cncs2)cc1
InChIInChI=1S/C12H13ClN2S/c13-6-5-10-1-3-11(4-2-10)15-8-12-7-14-9-16-12/h1-4,7,9,15H,5-6,8H2
InChIKeyIUCFVHGADJXHQJ-UHFFFAOYSA-N
XLogP3.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760158
4-(1H-pyrazol-5-yl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759823
4-(difluoromethylsulfonyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759433
N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline
CID 104811172
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644384
N-(2-hydroxyethyl)-4-(1,3-thiazol-5-ylmethylamino)benzamide
CID 62760382
2-methyl-N-(1,3-thiazol-5-ylmethyl)-3H-benzimidazol-5-amine
CID 62759070
5-(4-chlorobutyl)-1,3-thiazole
CID 112644725
5-(1,3-thiazol-5-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
CID 55110337
propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
1-[4-(1,3-thiazol-5-ylmethylamino)phenyl]imidazolidin-2-one
CID 55110051
3-(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109711

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline (CID 112644372) is 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline is ClCCc1ccc(NCc2cncs2)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is IUCFVHGADJXHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-6-5-10-1-3-11(4-2-10)15-8-12-7-14-9-16-12/h1-4,7,9,15H,5-6,8H2.
What are the key properties of 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 252.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 112644372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).