[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate

C21H14INO3S — CID 126257735

IUPAC[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OC(=O)c1ccccc1I
InChIInChI=1S/C21H14INO3S/c1-25-18-12-13(20-23-16-8-4-5-9-19(16)27-20)10-11-17(18)26-21(24)14-6-2-3-7-15(14)22/h2-12H,1H3
InChIKeyPPHWPBZFVYJBAH-UHFFFAOYSA-N
MW487.32 g/mol
LogP5.80
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate

[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate (PubChem CID 126257735) has the molecular formula C21H14INO3S and a molecular weight of 487.32 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
PubChem CID126257735
Molecular FormulaC21H14INO3S
Molecular Weight487.32 g/mol
Exact Mass486.97
IUPAC Name[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OC(=O)c1ccccc1I
InChIInChI=1S/C21H14INO3S/c1-25-18-12-13(20-23-16-8-4-5-9-19(16)27-20)10-11-17(18)26-21(24)14-6-2-3-7-15(14)22/h2-12H,1H3
InChIKeyPPHWPBZFVYJBAH-UHFFFAOYSA-N
XLogP5.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
CID 22307125
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-chloro-4-(hydroxyamino)benzamide
CID 88990043
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 90643025

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate (CID 126257735) is [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate is COc1cc(-c2nc3ccccc3s2)ccc1OC(=O)c1ccccc1I.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate?
The InChIKey is PPHWPBZFVYJBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14INO3S/c1-25-18-12-13(20-23-16-8-4-5-9-19(16)27-20)10-11-17(18)26-21(24)14-6-2-3-7-15(14)22/h2-12H,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate?
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate has a molecular weight of 487.32 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate is sourced from PubChem (CID 126257735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).