(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C20H20IN3O2S — CID 41116780

IUPAC(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C)c2sc(N3CCN(C(=O)c4ccccc4I)CC3)nc12
InChIInChI=1S/C20H20IN3O2S/c1-13-7-8-16(26-2)17-18(13)27-20(22-17)24-11-9-23(10-12-24)19(25)14-5-3-4-6-15(14)21/h3-8H,9-12H2,1-2H3
InChIKeyMZIOZACFSJHGRH-UHFFFAOYSA-N
MW493.37 g/mol
LogP4.18
Rot. Bonds3

About (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41116780) has the molecular formula C20H20IN3O2S and a molecular weight of 493.37 g/mol. Its IUPAC name is (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41116780
Molecular FormulaC20H20IN3O2S
Molecular Weight493.37 g/mol
Exact Mass493.03
IUPAC Name(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C)c2sc(N3CCN(C(=O)c4ccccc4I)CC3)nc12
InChIInChI=1S/C20H20IN3O2S/c1-13-7-8-16(26-2)17-18(13)27-20(22-17)24-11-9-23(10-12-24)19(25)14-5-3-4-6-15(14)21/h3-8H,9-12H2,1-2H3
InChIKeyMZIOZACFSJHGRH-UHFFFAOYSA-N
XLogP4.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41116919
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
(2-chlorophenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539889
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 42524379
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41116747
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539984
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41116780) is (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc(C)c2sc(N3CCN(C(=O)c4ccccc4I)CC3)nc12.
What is the InChIKey of (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is MZIOZACFSJHGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O2S/c1-13-7-8-16(26-2)17-18(13)27-20(22-17)24-11-9-23(10-12-24)19(25)14-5-3-4-6-15(14)21/h3-8H,9-12H2,1-2H3.
What are the key properties of (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 493.37 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41116780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).