5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile

C11H8IN3OS — CID 16727899

IUPAC5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(I)ccc1Nc1s[nH]c(=O)c1C#N
InChIInChI=1S/C11H8IN3OS/c1-6-4-7(12)2-3-9(6)14-11-8(5-13)10(16)15-17-11/h2-4,14H,1H3,(H,15,16)
InChIKeyHISQVTMCTBKKJU-UHFFFAOYSA-N
MW357.18 g/mol
LogP2.96
Rot. Bonds2

About 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile

5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727899) has the molecular formula C11H8IN3OS and a molecular weight of 357.18 g/mol. Its IUPAC name is 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727899
Molecular FormulaC11H8IN3OS
Molecular Weight357.18 g/mol
Exact Mass356.94
IUPAC Name5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(I)ccc1Nc1s[nH]c(=O)c1C#N
InChIInChI=1S/C11H8IN3OS/c1-6-4-7(12)2-3-9(6)14-11-8(5-13)10(16)15-17-11/h2-4,14H,1H3,(H,15,16)
InChIKeyHISQVTMCTBKKJU-UHFFFAOYSA-N
XLogP2.96
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 251992
CID 251992
CID 2726555
CID 2726555
CID 2726567
CID 2726567
CID 304920
CID 304920
CID 603563
CID 603563
CID 2295226
CID 2295226
CID 22255989
CID 22255989
CID 51987
CID 51987
CID 3235581
CID 3235581
CID 16727878
CID 16727878
CID 21657840
CID 21657840
CID 14171391
CID 14171391

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727899) is 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cc(I)ccc1Nc1s[nH]c(=O)c1C#N.
What is the InChIKey of 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is HISQVTMCTBKKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3OS/c1-6-4-7(12)2-3-9(6)14-11-8(5-13)10(16)15-17-11/h2-4,14H,1H3,(H,15,16).
What are the key properties of 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 357.18 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).