1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone

C12H11IN2OS — CID 79375577

IUPAC1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1Nc1ccc(I)cc1
InChIInChI=1S/C12H11IN2OS/c1-7-11(8(2)16)12(17-15-7)14-10-5-3-9(13)4-6-10/h3-6,14H,1-2H3
InChIKeyHRTCUWNDJYEKMV-UHFFFAOYSA-N
MW358.20 g/mol
LogP4.00
Rot. Bonds3

About 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone

1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone (PubChem CID 79375577) has the molecular formula C12H11IN2OS and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
PubChem CID79375577
Molecular FormulaC12H11IN2OS
Molecular Weight358.20 g/mol
Exact Mass357.96
IUPAC Name1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1Nc1ccc(I)cc1
InChIInChI=1S/C12H11IN2OS/c1-7-11(8(2)16)12(17-15-7)14-10-5-3-9(13)4-6-10/h3-6,14H,1-2H3
InChIKeyHRTCUWNDJYEKMV-UHFFFAOYSA-N
XLogP4.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone (CID 79375577) is 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone is CC(=O)c1c(C)nsc1Nc1ccc(I)cc1.
What is the InChIKey of 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The InChIKey is HRTCUWNDJYEKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2OS/c1-7-11(8(2)16)12(17-15-7)14-10-5-3-9(13)4-6-10/h3-6,14H,1-2H3.
What are the key properties of 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone?
1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone has a molecular weight of 358.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-iodoanilino)-3-methyl-1,2-thiazol-4-yl]ethanone is sourced from PubChem (CID 79375577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).