N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide

C6H6ClIN2OS — CID 86198854

IUPACN-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CI)c(Cl)s1
InChIInChI=1S/C6H6ClIN2OS/c1-3(11)9-6-10-4(2-8)5(7)12-6/h2H2,1H3,(H,9,10,11)
InChIKeySISXPCMNZKCENB-UHFFFAOYSA-N
MW316.55 g/mol
LogP2.69
Rot. Bonds2

About N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide

N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 86198854) has the molecular formula C6H6ClIN2OS and a molecular weight of 316.55 g/mol. Its IUPAC name is N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID86198854
Molecular FormulaC6H6ClIN2OS
Molecular Weight316.55 g/mol
Exact Mass315.89
IUPAC NameN-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CI)c(Cl)s1
InChIInChI=1S/C6H6ClIN2OS/c1-3(11)9-6-10-4(2-8)5(7)12-6/h2H2,1H3,(H,9,10,11)
InChIKeySISXPCMNZKCENB-UHFFFAOYSA-N
XLogP2.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide (CID 86198854) is N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CI)c(Cl)s1.
What is the InChIKey of N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is SISXPCMNZKCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClIN2OS/c1-3(11)9-6-10-4(2-8)5(7)12-6/h2H2,1H3,(H,9,10,11).
What are the key properties of N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide?
N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 316.55 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(iodomethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 86198854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).