2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline

C10H8ClIN2S — CID 61169264

IUPAC2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESClc1cc(I)ccc1NCc1cscn1
InChIInChI=1S/C10H8ClIN2S/c11-9-3-7(12)1-2-10(9)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4H2
InChIKeyDKKUZSKHVQYQRM-UHFFFAOYSA-N
MW350.61 g/mol
LogP4.01
Rot. Bonds3

About 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline

2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 61169264) has the molecular formula C10H8ClIN2S and a molecular weight of 350.61 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID61169264
Molecular FormulaC10H8ClIN2S
Molecular Weight350.61 g/mol
Exact Mass349.91
IUPAC Name2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESClc1cc(I)ccc1NCc1cscn1
InChIInChI=1S/C10H8ClIN2S/c11-9-3-7(12)1-2-10(9)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4H2
InChIKeyDKKUZSKHVQYQRM-UHFFFAOYSA-N
XLogP4.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline (CID 61169264) is 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline is Clc1cc(I)ccc1NCc1cscn1.
What is the InChIKey of 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is DKKUZSKHVQYQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIN2S/c11-9-3-7(12)1-2-10(9)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4H2.
What are the key properties of 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline?
2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 350.61 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 61169264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).