6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole

C18H18IN3S — CID 10844298

IUPAC6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole
SMILESCN1CCN(c2ccc(-c3nc4ccc(I)cc4s3)cc2)CC1
InChIInChI=1S/C18H18IN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
InChIKeyLGPNBDUEKJEVNY-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.32
Rot. Bonds2

About 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole

6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole (PubChem CID 10844298) has the molecular formula C18H18IN3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole
PubChem CID10844298
Molecular FormulaC18H18IN3S
Molecular Weight435.33 g/mol
Exact Mass435.03
IUPAC Name6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole
SMILESCN1CCN(c2ccc(-c3nc4ccc(I)cc4s3)cc2)CC1
InChIInChI=1S/C18H18IN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
InChIKeyLGPNBDUEKJEVNY-UHFFFAOYSA-N
XLogP4.32
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole (CID 10844298) is 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole is CN1CCN(c2ccc(-c3nc4ccc(I)cc4s3)cc2)CC1.
What is the InChIKey of 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole?
The InChIKey is LGPNBDUEKJEVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole?
6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole has a molecular weight of 435.33 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 10844298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).