7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine

C9H9IN2OS — CID 66760862

IUPAC7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine
SMILESCOCc1nc2ccc(N)c(I)c2s1
InChIInChI=1S/C9H9IN2OS/c1-13-4-7-12-6-3-2-5(11)8(10)9(6)14-7/h2-3H,4,11H2,1H3
InChIKeyDEDBAJNXLWOEBH-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.63
Rot. Bonds2

About 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine

7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine (PubChem CID 66760862) has the molecular formula C9H9IN2OS and a molecular weight of 320.16 g/mol. Its IUPAC name is 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine
PubChem CID66760862
Molecular FormulaC9H9IN2OS
Molecular Weight320.16 g/mol
Exact Mass319.95
IUPAC Name7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine
SMILESCOCc1nc2ccc(N)c(I)c2s1
InChIInChI=1S/C9H9IN2OS/c1-13-4-7-12-6-3-2-5(11)8(10)9(6)14-7/h2-3H,4,11H2,1H3
InChIKeyDEDBAJNXLWOEBH-UHFFFAOYSA-N
XLogP2.63
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine (CID 66760862) is 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine is COCc1nc2ccc(N)c(I)c2s1.
What is the InChIKey of 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine?
The InChIKey is DEDBAJNXLWOEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2OS/c1-13-4-7-12-6-3-2-5(11)8(10)9(6)14-7/h2-3H,4,11H2,1H3.
What are the key properties of 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine?
7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine has a molecular weight of 320.16 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-(methoxymethyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66760862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).