4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline

C13H14ClIN2S — CID 107631525

IUPAC4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline
SMILESCc1nc(C)c(C(C)Nc2ccc(Cl)cc2I)s1
InChIInChI=1S/C13H14ClIN2S/c1-7-13(18-9(3)16-7)8(2)17-12-5-4-10(14)6-11(12)15/h4-6,8,17H,1-3H3
InChIKeyOERFOQALODQQLG-UHFFFAOYSA-N
MW392.69 g/mol
LogP5.19
Rot. Bonds3

About 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline

4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline (PubChem CID 107631525) has the molecular formula C13H14ClIN2S and a molecular weight of 392.69 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline
PubChem CID107631525
Molecular FormulaC13H14ClIN2S
Molecular Weight392.69 g/mol
Exact Mass391.96
IUPAC Name4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline
SMILESCc1nc(C)c(C(C)Nc2ccc(Cl)cc2I)s1
InChIInChI=1S/C13H14ClIN2S/c1-7-13(18-9(3)16-7)8(2)17-12-5-4-10(14)6-11(12)15/h4-6,8,17H,1-3H3
InChIKeyOERFOQALODQQLG-UHFFFAOYSA-N
XLogP5.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.69
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-iodo-2-methylaniline
CID 63752277
2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612
2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63750614
3,4-dichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751888
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridin-3-amine
CID 63752258
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
N-(4-chloro-2-iodophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 103766762
5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82707659
3-bromo-5-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methoxyaniline
CID 63752106
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline (CID 107631525) is 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline is Cc1nc(C)c(C(C)Nc2ccc(Cl)cc2I)s1.
What is the InChIKey of 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline?
The InChIKey is OERFOQALODQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2S/c1-7-13(18-9(3)16-7)8(2)17-12-5-4-10(14)6-11(12)15/h4-6,8,17H,1-3H3.
What are the key properties of 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline?
4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline has a molecular weight of 392.69 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline is sourced from PubChem (CID 107631525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).