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

C12H12ClIN2S — CID 168584467

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline
SMILESCCc1cc(I)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C12H12ClIN2S/c1-2-8-5-9(14)3-4-11(8)15-6-10-7-16-12(13)17-10/h3-5,7,15H,2,6H2,1H3
InChIKeyOMILTVFIVVFWQV-UHFFFAOYSA-N
MW378.67 g/mol
LogP4.58
Rot. Bonds4

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline (PubChem CID 168584467) has the molecular formula C12H12ClIN2S and a molecular weight of 378.67 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline
PubChem CID168584467
Molecular FormulaC12H12ClIN2S
Molecular Weight378.67 g/mol
Exact Mass377.95
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline
SMILESCCc1cc(I)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C12H12ClIN2S/c1-2-8-5-9(14)3-4-11(8)15-6-10-7-16-12(13)17-10/h3-5,7,15H,2,6H2,1H3
InChIKeyOMILTVFIVVFWQV-UHFFFAOYSA-N
XLogP4.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.67
LogP ≤ 54.58
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 N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline (CID 168584467) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline is CCc1cc(I)ccc1NCc1cnc(Cl)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline?
The InChIKey is OMILTVFIVVFWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2S/c1-2-8-5-9(14)3-4-11(8)15-6-10-7-16-12(13)17-10/h3-5,7,15H,2,6H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline has a molecular weight of 378.67 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline is sourced from PubChem (CID 168584467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).